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ACT-709478

CAT: 0926-NYC65158-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-NYC65158-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1838651-58-3
MDL Number
MFCD31813695
Smiles
C1CC1 (C2=CC=C (C=C2) CC (=O) NC3=NN (C=C3) CC4=NC=C (C=C4) C#N) C (F) (F) F
Molecular Formula
C22H18F3N5O
Molecular Weight
425.4 g/mol
Controlled
No

Chemical Information

Apinocaltamide

Apinocaltamide is a secondary carboxamide resulting from the formal condensation of the carboxy group of {4-[1-(trifluoromethyl)cyclopropyl]phenyl}acetic acid with the amino group of 6-[(3-amino-1H-pyrazol-1-yl)methyl]pyridine-3-carbonitrile. It is a selective, orally available T-type calcium channel blocker that is being studied as a potential new treatment in epilepsy. It has a role as a T-type calcium channel blocker and an anticonvulsant. It is a secondary carboxamide, a nitrile, a member of benzenes, a member of pyrazoles, a member of pyridines, an organofluorine compound and a member of cyclopropanes.

CAS Number1838651-58-3
PubChem CID118560618
IUPAC NameN-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
Molecular FormulaC22H18F3N5O
Molecular Weight425.4
XLogP3.3
Topological Polar Surface Area83.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity693
SMILES
C1CC1(C2=CC=C(C=C2)CC(=O)NC3=NN(C=C3)CC4=NC=C(C=C4)C#N)C(F)(F)F
InChI
InChI=1S/C22H18F3N5O/c23-22(24,25)21(8-9-21)17-4-1-15(2-5-17)11-20(31)28-19-7-10-30(29-19)14-18-6-3-16(12-26)13-27-18/h1-7,10,13H,8-9,11,14H2,(H,28,29,31)
InChIKey
LSYANGLAZUZYFX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Apinocaltamide
CAS: 1838651-58-3
CID: 118560618
Formula: C22H18F3N5O
MW: 425.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight425.4
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass425.14634470
Monoisotopic Mass425.14634470
Topological Polar Surface Area83.6 Ų
Heavy Atom Count31
Formal Charge0
Complexity693
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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