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

C24H24F3N7O — CID 129181777

IUPACN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
SMILESCc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@H]2CCC[C@@H](NC(=O)c3cn(C)cn3)C2)c1F
InChIInChI=1S/C24H24F3N7O/c1-12-20(27)23(33-22(30-12)17-9-28-21-16(17)6-13(25)7-18(21)26)31-14-4-3-5-15(8-14)32-24(35)19-10-34(2)11-29-19/h6-7,9-11,14-15,28H,3-5,8H2,1-2H3,(H,32,35)(H,30,31,33)/t14-,15+/m0/s1
InChIKeyDBXYFQWZUBOHHB-LSDHHAIUSA-N
MW483.50 g/mol
LogP4.24
Rot. Bonds5

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

N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (PubChem CID 129181777) has the molecular formula C24H24F3N7O and a molecular weight of 483.50 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]-1-methylimidazole-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]-1-methylimidazole-4-carboxamide
PubChem CID129181777
Molecular FormulaC24H24F3N7O
Molecular Weight483.50 g/mol
Exact Mass483.20
IUPAC NameN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
SMILESCc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@H]2CCC[C@@H](NC(=O)c3cn(C)cn3)C2)c1F
InChIInChI=1S/C24H24F3N7O/c1-12-20(27)23(33-22(30-12)17-9-28-21-16(17)6-13(25)7-18(21)26)31-14-4-3-5-15(8-14)32-24(35)19-10-34(2)11-29-19/h6-7,9-11,14-15,28H,3-5,8H2,1-2H3,(H,32,35)(H,30,31,33)/t14-,15+/m0/s1
InChIKeyDBXYFQWZUBOHHB-LSDHHAIUSA-N
XLogP4.24
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.24
H-Bond Donors ≤ 53
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]-1-methylimidazole-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]-1-methylimidazole-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]-1-methylimidazole-4-carboxamide (CID 129181777) is N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-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]-1-methylimidazole-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]-1-methylimidazole-4-carboxamide is Cc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@H]2CCC[C@@H](NC(=O)c3cn(C)cn3)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]-1-methylimidazole-4-carboxamide?
The InChIKey is DBXYFQWZUBOHHB-LSDHHAIUSA-N. The full InChI is InChI=1S/C24H24F3N7O/c1-12-20(27)23(33-22(30-12)17-9-28-21-16(17)6-13(25)7-18(21)26)31-14-4-3-5-15(8-14)32-24(35)19-10-34(2)11-29-19/h6-7,9-11,14-15,28H,3-5,8H2,1-2H3,(H,32,35)(H,30,31,33)/t14-,15+/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]-1-methylimidazole-4-carboxamide?
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide has a molecular weight of 483.50 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 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]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 129181777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).