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

C24H24F3N7O — CID 129181906

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

N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide (PubChem CID 129181906) 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-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide
• PubChem CID: 129181906
• Molecular Formula: C24H24F3N7O
• Molecular Weight: 483.50 g/mol
• Exact Mass: 483.20
• IUPAC Name: N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide
• SMILES: Cc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@H]2CCC[C@@H](NC(=O)c3cnn(C)c3)C2)c1F
• InChI: InChI=1S/C24H24F3N7O/c1-12-20(27)23(33-22(30-12)18-10-28-21-17(18)6-14(25)7-19(21)26)31-15-4-3-5-16(8-15)32-24(35)13-9-29-34(2)11-13/h6-7,9-11,15-16,28H,3-5,8H2,1-2H3,(H,32,35)(H,30,31,33)/t15-,16+/m0/s1
• InChIKey: LYMTYJNAMIAXMW-JKSUJKDBSA-N
• XLogP: 4.24
• TPSA: 100.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.50
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-methylpyrazole-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-methylpyrazole-4-carboxamide (CID 129181906) is N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-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-methylpyrazole-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-methylpyrazole-4-carboxamide is Cc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@H]2CCC[C@@H](NC(=O)c3cnn(C)c3)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-methylpyrazole-4-carboxamide?

The InChIKey is LYMTYJNAMIAXMW-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H24F3N7O/c1-12-20(27)23(33-22(30-12)18-10-28-21-17(18)6-14(25)7-19(21)26)31-15-4-3-5-16(8-15)32-24(35)13-9-29-34(2)11-13/h6-7,9-11,15-16,28H,3-5,8H2,1-2H3,(H,32,35)(H,30,31,33)/t15-,16+/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-methylpyrazole-4-carboxamide?

N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-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-methylpyrazole-4-carboxamide is sourced from PubChem (CID 129181906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).