1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

C20H22F4N6O3S — CID 89471523

IUPAC1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@@H](NCC(F)F)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)F)cc2)n1
InChIInChI=1S/C20H22F4N6O3S/c21-17(22)9-27-13-3-6-16(11(7-13)8-25)30-10-15(18(26)31)19(29-30)28-12-1-4-14(5-2-12)34(32,33)20(23)24/h1-2,4-5,10-11,13,16-17,20,27H,3,6-7,9H2,(H2,26,31)(H,28,29)/t11-,13+,16+/m1/s1
InChIKeyLEMJMVFEJRBJOA-FFSVYQOJSA-N
MW502.49 g/mol
LogP2.81
Rot. Bonds9

About 1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (PubChem CID 89471523) has the molecular formula C20H22F4N6O3S and a molecular weight of 502.49 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
PubChem CID89471523
Molecular FormulaC20H22F4N6O3S
Molecular Weight502.49 g/mol
Exact Mass502.14
IUPAC Name1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@@H](NCC(F)F)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)F)cc2)n1
InChIInChI=1S/C20H22F4N6O3S/c21-17(22)9-27-13-3-6-16(11(7-13)8-25)30-10-15(18(26)31)19(29-30)28-12-1-4-14(5-2-12)34(32,33)20(23)24/h1-2,4-5,10-11,13,16-17,20,27H,3,6-7,9H2,(H2,26,31)(H,28,29)/t11-,13+,16+/m1/s1
InChIKeyLEMJMVFEJRBJOA-FFSVYQOJSA-N
XLogP2.81
TPSA142.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (CID 89471523) is 1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is N#C[C@H]1C[C@@H](NCC(F)F)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)F)cc2)n1.
What is the InChIKey of 1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The InChIKey is LEMJMVFEJRBJOA-FFSVYQOJSA-N. The full InChI is InChI=1S/C20H22F4N6O3S/c21-17(22)9-27-13-3-6-16(11(7-13)8-25)30-10-15(18(26)31)19(29-30)28-12-1-4-14(5-2-12)34(32,33)20(23)24/h1-2,4-5,10-11,13,16-17,20,27H,3,6-7,9H2,(H2,26,31)(H,28,29)/t11-,13+,16+/m1/s1.
What are the key properties of 1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide has a molecular weight of 502.49 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 89471523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).