3-amino-N-[(1S,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide

C31H27F3N8O — CID 134322742

IUPAC3-amino-N-[(1S,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@H]2CCC[C@@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)c(C#N)c(-c4ccccc4)c3F)C2)c(N)n1
InChIInChI=1S/C31H27F3N8O/c1-42-15-23(29(36)41-42)31(43)39-19-9-5-8-18(12-19)38-30-26(34)25(16-6-3-2-4-7-16)21(13-35)27(40-30)22-14-37-28-20(22)10-17(32)11-24(28)33/h2-4,6-7,10-11,14-15,18-19,37H,5,8-9,12H2,1H3,(H2,36,41)(H,38,40)(H,39,43)/t18-,19+/m1/s1
InChIKeyNLGXGXIGCGFXHL-MOPGFXCFSA-N
MW584.61 g/mol
LogP5.65
Rot. Bonds6

About 3-amino-N-[(1S,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide

3-amino-N-[(1S,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide (PubChem CID 134322742) has the molecular formula C31H27F3N8O and a molecular weight of 584.61 g/mol. Its IUPAC name is 3-amino-N-[(1S,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1S,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide
PubChem CID134322742
Molecular FormulaC31H27F3N8O
Molecular Weight584.61 g/mol
Exact Mass584.23
IUPAC Name3-amino-N-[(1S,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@H]2CCC[C@@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)c(C#N)c(-c4ccccc4)c3F)C2)c(N)n1
InChIInChI=1S/C31H27F3N8O/c1-42-15-23(29(36)41-42)31(43)39-19-9-5-8-18(12-19)38-30-26(34)25(16-6-3-2-4-7-16)21(13-35)27(40-30)22-14-37-28-20(22)10-17(32)11-24(28)33/h2-4,6-7,10-11,14-15,18-19,37H,5,8-9,12H2,1H3,(H2,36,41)(H,38,40)(H,39,43)/t18-,19+/m1/s1
InChIKeyNLGXGXIGCGFXHL-MOPGFXCFSA-N
XLogP5.65
TPSA137.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.61
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-amino-N-[(1S,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-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 3-amino-N-[(1S,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-amino-N-[(1S,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide (CID 134322742) is 3-amino-N-[(1S,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-amino-N-[(1S,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-amino-N-[(1S,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)N[C@H]2CCC[C@@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)c(C#N)c(-c4ccccc4)c3F)C2)c(N)n1.
What is the InChIKey of 3-amino-N-[(1S,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is NLGXGXIGCGFXHL-MOPGFXCFSA-N. The full InChI is InChI=1S/C31H27F3N8O/c1-42-15-23(29(36)41-42)31(43)39-19-9-5-8-18(12-19)38-30-26(34)25(16-6-3-2-4-7-16)21(13-35)27(40-30)22-14-37-28-20(22)10-17(32)11-24(28)33/h2-4,6-7,10-11,14-15,18-19,37H,5,8-9,12H2,1H3,(H2,36,41)(H,38,40)(H,39,43)/t18-,19+/m1/s1.
What are the key properties of 3-amino-N-[(1S,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide?
3-amino-N-[(1S,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 584.61 g/mol, XLogP of 5.65, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1S,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 134322742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).