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Rimegepant RMN impurity

CAT: 1596-AR-R11798-01Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R11798-01Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1373116-06-3
Synonyms
2H-Imidazo[4,5-b]pyridin-2-one, 1,3-dihydro-1-[1- (1H-imidazol-1-ylcarbonyl) -4-piperidinyl]- (ACI)
Molecular Formula
C15H16N6O2
Molecular Weight
312.33
API Name
Rimegepant

Chemical Information

1-(1-(1H-imidazole-1-carbonyl)piperidin-4-yl)-1H-imidazo[4,5-b]pyridin-2(3H)-one
CAS Number1373116-06-3
PubChem CID58467982
IUPAC Name1-[1-(imidazole-1-carbonyl)piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
Molecular FormulaC15H16N6O2
Molecular Weight312.33
XLogP0.2
Topological Polar Surface Area83.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity479
SMILES
C1CN(CCC1N2C3=C(NC2=O)N=CC=C3)C(=O)N4C=CN=C4
InChI
InChI=1S/C15H16N6O2/c22-14-18-13-12(2-1-5-17-13)21(14)11-3-7-19(8-4-11)15(23)20-9-6-16-10-20/h1-2,5-6,9-11H,3-4,7-8H2,(H,17,18,22)
InChIKey
VBWXKTTVXAQTDR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(1-(1H-imidazole-1-carbonyl)piperidin-4-yl)-1H-imidazo[4,5-b]pyridin-2(3H)-one
CAS: 1373116-06-3
CID: 58467982
Formula: C15H16N6O2
MW: 312.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight312.33
XLogP30.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass312.13347377
Monoisotopic Mass312.13347377
Topological Polar Surface Area83.4 Ų
Heavy Atom Count23
Formal Charge0
Complexity479
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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