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

C25H22F3N7O — CID 145012804

IUPACN-[(1R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)N[C@@H]2CCCC(Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)c(C#N)cc3F)C2)n1
InChIInChI=1S/C25H22F3N7O/c1-35-6-5-21(34-35)25(36)32-16-4-2-3-15(10-16)31-24-20(28)7-13(11-29)22(33-24)18-12-30-23-17(18)8-14(26)9-19(23)27/h5-9,12,15-16,30H,2-4,10H2,1H3,(H,31,33)(H,32,36)/t15?,16-/m1/s1
InChIKeyQPHPYSIYIPEROD-OEMAIJDKSA-N
MW493.49 g/mol
LogP4.41
Rot. Bonds5

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

N-[(1R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-3-carboxamide (PubChem CID 145012804) has the molecular formula C25H22F3N7O and a molecular weight of 493.49 g/mol. Its IUPAC name is N-[(1R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-3-carboxamide
PubChem CID145012804
Molecular FormulaC25H22F3N7O
Molecular Weight493.49 g/mol
Exact Mass493.18
IUPAC NameN-[(1R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)N[C@@H]2CCCC(Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)c(C#N)cc3F)C2)n1
InChIInChI=1S/C25H22F3N7O/c1-35-6-5-21(34-35)25(36)32-16-4-2-3-15(10-16)31-24-20(28)7-13(11-29)22(33-24)18-12-30-23-17(18)8-14(26)9-19(23)27/h5-9,12,15-16,30H,2-4,10H2,1H3,(H,31,33)(H,32,36)/t15?,16-/m1/s1
InChIKeyQPHPYSIYIPEROD-OEMAIJDKSA-N
XLogP4.41
TPSA111.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-3-carboxamide (CID 145012804) is N-[(1R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)N[C@@H]2CCCC(Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)c(C#N)cc3F)C2)n1.
What is the InChIKey of N-[(1R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is QPHPYSIYIPEROD-OEMAIJDKSA-N. The full InChI is InChI=1S/C25H22F3N7O/c1-35-6-5-21(34-35)25(36)32-16-4-2-3-15(10-16)31-24-20(28)7-13(11-29)22(33-24)18-12-30-23-17(18)8-14(26)9-19(23)27/h5-9,12,15-16,30H,2-4,10H2,1H3,(H,31,33)(H,32,36)/t15?,16-/m1/s1.
What are the key properties of N-[(1R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-3-carboxamide?
N-[(1R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 493.49 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 145012804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).