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

C22H21F3N8O — CID 129181785

IUPACN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide
SMILESCc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@H]2CCC[C@@H](NC(=O)c3cn[nH]n3)C2)c1F
InChIInChI=1S/C22H21F3N8O/c1-10-18(25)21(29-12-3-2-4-13(7-12)30-22(34)17-9-27-33-32-17)31-20(28-10)15-8-26-19-14(15)5-11(23)6-16(19)24/h5-6,8-9,12-13,26H,2-4,7H2,1H3,(H,30,34)(H,27,32,33)(H,28,29,31)/t12-,13+/m0/s1
InChIKeyFIELBNCEUWHZGZ-QWHCGFSZSA-N
MW470.46 g/mol
LogP3.62
Rot. Bonds5

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

N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide (PubChem CID 129181785) has the molecular formula C22H21F3N8O and a molecular weight of 470.46 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide
PubChem CID129181785
Molecular FormulaC22H21F3N8O
Molecular Weight470.46 g/mol
Exact Mass470.18
IUPAC NameN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide
SMILESCc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@H]2CCC[C@@H](NC(=O)c3cn[nH]n3)C2)c1F
InChIInChI=1S/C22H21F3N8O/c1-10-18(25)21(29-12-3-2-4-13(7-12)30-22(34)17-9-27-33-32-17)31-20(28-10)15-8-26-19-14(15)5-11(23)6-16(19)24/h5-6,8-9,12-13,26H,2-4,7H2,1H3,(H,30,34)(H,27,32,33)(H,28,29,31)/t12-,13+/m0/s1
InChIKeyFIELBNCEUWHZGZ-QWHCGFSZSA-N
XLogP3.62
TPSA124.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide (CID 129181785) is N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide is Cc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@H]2CCC[C@@H](NC(=O)c3cn[nH]n3)C2)c1F.
What is the InChIKey of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide?
The InChIKey is FIELBNCEUWHZGZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C22H21F3N8O/c1-10-18(25)21(29-12-3-2-4-13(7-12)30-22(34)17-9-27-33-32-17)31-20(28-10)15-8-26-19-14(15)5-11(23)6-16(19)24/h5-6,8-9,12-13,26H,2-4,7H2,1H3,(H,30,34)(H,27,32,33)(H,28,29,31)/t12-,13+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide?
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide has a molecular weight of 470.46 g/mol, XLogP of 3.62, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 129181785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).