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

C32H29F3N8O — CID 134322351

IUPAC3-amino-N-[(1S)-3-[[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]methyl]cyclohexyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@H]2CCCC(CNc3nc(-c4c[nH]c5c(F)cc(F)cc45)c(C#N)c(-c4ccccc4)c3F)C2)c(N)n1
InChIInChI=1S/C32H29F3N8O/c1-43-16-24(30(37)42-43)32(44)40-20-9-5-6-17(10-20)14-39-31-27(35)26(18-7-3-2-4-8-18)22(13-36)28(41-31)23-15-38-29-21(23)11-19(33)12-25(29)34/h2-4,7-8,11-12,15-17,20,38H,5-6,9-10,14H2,1H3,(H2,37,42)(H,39,41)(H,40,44)/t17?,20-/m0/s1
InChIKeyTYVGDENVCYWHON-OZBJMMHXSA-N
MW598.63 g/mol
LogP5.90
Rot. Bonds7

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

3-amino-N-[(1S)-3-[[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]methyl]cyclohexyl]-1-methylpyrazole-4-carboxamide (PubChem CID 134322351) has the molecular formula C32H29F3N8O and a molecular weight of 598.63 g/mol. Its IUPAC name is 3-amino-N-[(1S)-3-[[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]methyl]cyclohexyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1S)-3-[[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]methyl]cyclohexyl]-1-methylpyrazole-4-carboxamide
PubChem CID134322351
Molecular FormulaC32H29F3N8O
Molecular Weight598.63 g/mol
Exact Mass598.24
IUPAC Name3-amino-N-[(1S)-3-[[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]methyl]cyclohexyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@H]2CCCC(CNc3nc(-c4c[nH]c5c(F)cc(F)cc45)c(C#N)c(-c4ccccc4)c3F)C2)c(N)n1
InChIInChI=1S/C32H29F3N8O/c1-43-16-24(30(37)42-43)32(44)40-20-9-5-6-17(10-20)14-39-31-27(35)26(18-7-3-2-4-8-18)22(13-36)28(41-31)23-15-38-29-21(23)11-19(33)12-25(29)34/h2-4,7-8,11-12,15-17,20,38H,5-6,9-10,14H2,1H3,(H2,37,42)(H,39,41)(H,40,44)/t17?,20-/m0/s1
InChIKeyTYVGDENVCYWHON-OZBJMMHXSA-N
XLogP5.90
TPSA137.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.63
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S)-3-[[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]methyl]cyclohexyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-amino-N-[(1S)-3-[[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]methyl]cyclohexyl]-1-methylpyrazole-4-carboxamide (CID 134322351) is 3-amino-N-[(1S)-3-[[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]methyl]cyclohexyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-amino-N-[(1S)-3-[[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]methyl]cyclohexyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-amino-N-[(1S)-3-[[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]methyl]cyclohexyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)N[C@H]2CCCC(CNc3nc(-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)-3-[[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]methyl]cyclohexyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is TYVGDENVCYWHON-OZBJMMHXSA-N. The full InChI is InChI=1S/C32H29F3N8O/c1-43-16-24(30(37)42-43)32(44)40-20-9-5-6-17(10-20)14-39-31-27(35)26(18-7-3-2-4-8-18)22(13-36)28(41-31)23-15-38-29-21(23)11-19(33)12-25(29)34/h2-4,7-8,11-12,15-17,20,38H,5-6,9-10,14H2,1H3,(H2,37,42)(H,39,41)(H,40,44)/t17?,20-/m0/s1.
What are the key properties of 3-amino-N-[(1S)-3-[[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]methyl]cyclohexyl]-1-methylpyrazole-4-carboxamide?
3-amino-N-[(1S)-3-[[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]methyl]cyclohexyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 598.63 g/mol, XLogP of 5.90, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1S)-3-[[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]methyl]cyclohexyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 134322351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).