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ACT-1004-1239

CAT: 0127-BUP21165-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP21165-01Size:1 mg
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CAS Number
2178049-58-4
MDL Number
MFCD35200357
Purity
=98%
Smiles
N(C(=O)[C@@H]1[C@@H](NC(=O)C=2C=C(ON2)C3=C(F)C=C(F)C=C3)CCN(CC4CC4)C1)C5(CC5)C=6N=CC=CN6

Chemical Information

N-[(3S,4S)-1-(Cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CAS Number2178049-58-4
PubChem CID139360137
IUPAC NameN-[(3S,4S)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
Molecular FormulaC27H28F2N6O3
Molecular Weight522.5
XLogP2.8
Topological Polar Surface Area113
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity868
SMILES
C1CN(C[C@@H]([C@H]1NC(=O)C2=NOC(=C2)C3=C(C=C(C=C3)F)F)C(=O)NC4(CC4)C5=NC=CC=N5)CC6CC6
InChI
InChI=1S/C27H28F2N6O3/c28-17-4-5-18(20(29)12-17)23-13-22(34-38-23)25(37)32-21-6-11-35(14-16-2-3-16)15-19(21)24(36)33-27(7-8-27)26-30-9-1-10-31-26/h1,4-5,9-10,12-13,16,19,21H,2-3,6-8,11,14-15H2,(H,32,37)(H,33,36)/t19-,21-/m0/s1
InChIKey
IIDSHAJKXPUYSL-FPOVZHCZSA-N
Chemical Structure
2D Structure
2D structure of N-[(3S,4S)-1-(Cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CAS: 2178049-58-4
CID: 139360137
Formula: C27H28F2N6O3
MW: 522.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight522.5
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass522.21909510
Monoisotopic Mass522.21909510
Topological Polar Surface Area113 Ų
Heavy Atom Count38
Formal Charge0
Complexity868
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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