1-(difluoromethyl)-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide

C18H20F2N4O3S — CID 92558145

IUPAC1-(difluoromethyl)-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](NC(=O)c4ccn(C(F)F)n4)[C@H]3C2)cc1
InChIInChI=1S/C18H20F2N4O3S/c1-11-2-4-13(5-3-11)28(26,27)23-9-12-8-16(14(12)10-23)21-17(25)15-6-7-24(22-15)18(19)20/h2-7,12,14,16,18H,8-10H2,1H3,(H,21,25)/t12-,14+,16+/m1/s1
InChIKeyHEYQPWMQRQMLMC-INWMFGNUSA-N
MW410.45 g/mol
LogP2.03
Rot. Bonds5

About 1-(difluoromethyl)-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide

1-(difluoromethyl)-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide (PubChem CID 92558145) has the molecular formula C18H20F2N4O3S and a molecular weight of 410.45 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(difluoromethyl)-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide
PubChem CID92558145
Molecular FormulaC18H20F2N4O3S
Molecular Weight410.45 g/mol
Exact Mass410.12
IUPAC Name1-(difluoromethyl)-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](NC(=O)c4ccn(C(F)F)n4)[C@H]3C2)cc1
InChIInChI=1S/C18H20F2N4O3S/c1-11-2-4-13(5-3-11)28(26,27)23-9-12-8-16(14(12)10-23)21-17(25)15-6-7-24(22-15)18(19)20/h2-7,12,14,16,18H,8-10H2,1H3,(H,21,25)/t12-,14+,16+/m1/s1
InChIKeyHEYQPWMQRQMLMC-INWMFGNUSA-N
XLogP2.03
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 118191826
2-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide
CID 92558146
1-methyl-3-phenyl-N-[1-(4-sulfamoylphenyl)ethyl]pyrazole-5-carboxamide
CID 155542117
1-benzyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 16738566
N-cyclopropyl-4-({[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}sulfonyl)benzamide
CID 70767134
4-(N,N-dimethylsulfamoyl)-N-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)benzamide
CID 71808045
(3-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl)(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)methanone
CID 86266961
4-Bromo-N-[(1R,5R,7S)-2-(4-methylbenzenesulfonyl)-2-azabicyclo[3.2.0]heptan-7-YL]-2H-pyrazole-3-carboxamide
CID 92558084
N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide
CID 92558135
1-Methyl-N-[(1S,5R,6S)-3-(4-methylbenzenesulfonyl)-3-azabicyclo[3.2.0]heptan-6-YL]pyrazole-3-carboxamide
CID 92558144
1-Methyl-N-[(1S,5R,6S)-3-(4-methylbenzenesulfonyl)-3-azabicyclo[3.2.0]heptan-6-YL]pyrazole-4-carboxamide
CID 92558147
4-fluoro-N-[(2S)-4-methyl-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxopentan-2-yl]benzamide
CID 165121963

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-(difluoromethyl)-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide (CID 92558145) is 1-(difluoromethyl)-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(difluoromethyl)-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(difluoromethyl)-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide is Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](NC(=O)c4ccn(C(F)F)n4)[C@H]3C2)cc1.
What is the InChIKey of 1-(difluoromethyl)-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide?
The InChIKey is HEYQPWMQRQMLMC-INWMFGNUSA-N. The full InChI is InChI=1S/C18H20F2N4O3S/c1-11-2-4-13(5-3-11)28(26,27)23-9-12-8-16(14(12)10-23)21-17(25)15-6-7-24(22-15)18(19)20/h2-7,12,14,16,18H,8-10H2,1H3,(H,21,25)/t12-,14+,16+/m1/s1.
What are the key properties of 1-(difluoromethyl)-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide?
1-(difluoromethyl)-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 92558145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).