N-[(1R,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide

C22H19F2N9O — CID 130303872

IUPACN-[(1R,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide
SMILESN#Cc1cc(F)c2[nH]cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cn[nH]n5)C4)n3)c2c1
InChIInChI=1S/C22H19F2N9O/c23-16-5-11(7-25)4-14-15(8-26-19(14)16)20-27-9-17(24)21(31-20)29-12-2-1-3-13(6-12)30-22(34)18-10-28-33-32-18/h4-5,8-10,12-13,26H,1-3,6H2,(H,30,34)(H,27,29,31)(H,28,32,33)/t12-,13+/m0/s1
InChIKeyGJJJQQPBMSVQBA-QWHCGFSZSA-N
MW463.45 g/mol
LogP3.05
Rot. Bonds5

About N-[(1R,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide

N-[(1R,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide (PubChem CID 130303872) has the molecular formula C22H19F2N9O and a molecular weight of 463.45 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide
PubChem CID130303872
Molecular FormulaC22H19F2N9O
Molecular Weight463.45 g/mol
Exact Mass463.17
IUPAC NameN-[(1R,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide
SMILESN#Cc1cc(F)c2[nH]cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cn[nH]n5)C4)n3)c2c1
InChIInChI=1S/C22H19F2N9O/c23-16-5-11(7-25)4-14-15(8-26-19(14)16)20-27-9-17(24)21(31-20)29-12-2-1-3-13(6-12)30-22(34)18-10-28-33-32-18/h4-5,8-10,12-13,26H,1-3,6H2,(H,30,34)(H,27,29,31)(H,28,32,33)/t12-,13+/m0/s1
InChIKeyGJJJQQPBMSVQBA-QWHCGFSZSA-N
XLogP3.05
TPSA148.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(1R,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-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

Related Compounds

3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1H-indole-5-carbonitrile
CID 118882810
N-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]oxan-3-yl]-2H-triazole-4-carboxamide
CID 118882977
N-[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-4-methylpyridine-2-carboxamide
CID 118882552
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(2-hydroxyethyl)imidazole-4-carboxamide
CID 130303820
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methyl-5-oxo-1H-pyrazole-3-carboxamide
CID 130303867
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 118882546
N-[(1R,3R)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 130303883
N-[(3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3,5-dimethylimidazole-4-carboxamide
CID 118882952
N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-6-methoxypyridine-2-carboxamide
CID 130303770
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-ethylpyrazole-3-carboxamide
CID 130303833
5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide
CID 130303863
cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine
CID 145012696

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide (CID 130303872) is N-[(1R,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide is N#Cc1cc(F)c2[nH]cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cn[nH]n5)C4)n3)c2c1.
What is the InChIKey of N-[(1R,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide?
The InChIKey is GJJJQQPBMSVQBA-QWHCGFSZSA-N. The full InChI is InChI=1S/C22H19F2N9O/c23-16-5-11(7-25)4-14-15(8-26-19(14)16)20-27-9-17(24)21(31-20)29-12-2-1-3-13(6-12)30-22(34)18-10-28-33-32-18/h4-5,8-10,12-13,26H,1-3,6H2,(H,30,34)(H,27,29,31)(H,28,32,33)/t12-,13+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide?
N-[(1R,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide has a molecular weight of 463.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 130303872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).