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

C24H24ClF2N7O — CID 118882952

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

N-[(3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3,5-dimethylimidazole-4-carboxamide (PubChem CID 118882952) has the molecular formula C24H24ClF2N7O and a molecular weight of 499.95 g/mol. Its IUPAC name is N-[(3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3,5-dimethylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3,5-dimethylimidazole-4-carboxamide
• PubChem CID: 118882952
• Molecular Formula: C24H24ClF2N7O
• Molecular Weight: 499.95 g/mol
• Exact Mass: 499.17
• IUPAC Name: N-[(3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3,5-dimethylimidazole-4-carboxamide
• SMILES: Cc1ncn(C)c1C(=O)NC1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(Cl)cc34)ncc2F)C1
• InChI: InChI=1S/C24H24ClF2N7O/c1-12-21(34(2)11-30-12)24(35)32-15-5-3-4-14(8-15)31-23-19(27)10-29-22(33-23)17-9-28-20-16(17)6-13(25)7-18(20)26/h6-7,9-11,14-15,28H,3-5,8H2,1-2H3,(H,32,35)(H,29,31,33)/t14-,15?/m0/s1
• InChIKey: CETHWPGRLQFREQ-MLCCFXAWSA-N
• XLogP: 4.75
• 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	499.95
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3,5-dimethylimidazole-4-carboxamide?

The IUPAC name of 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) is N-[(3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3,5-dimethylimidazole-4-carboxamide.

What is the SMILES notation for N-[(3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3,5-dimethylimidazole-4-carboxamide?

The canonical SMILES for N-[(3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3,5-dimethylimidazole-4-carboxamide is Cc1ncn(C)c1C(=O)NC1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(Cl)cc34)ncc2F)C1.

What is the InChIKey of N-[(3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3,5-dimethylimidazole-4-carboxamide?

The InChIKey is CETHWPGRLQFREQ-MLCCFXAWSA-N. The full InChI is InChI=1S/C24H24ClF2N7O/c1-12-21(34(2)11-30-12)24(35)32-15-5-3-4-14(8-15)31-23-19(27)10-29-22(33-23)17-9-28-20-16(17)6-13(25)7-18(20)26/h6-7,9-11,14-15,28H,3-5,8H2,1-2H3,(H,32,35)(H,29,31,33)/t14-,15?/m0/s1.

What are the key properties of N-[(3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3,5-dimethylimidazole-4-carboxamide?

N-[(3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3,5-dimethylimidazole-4-carboxamide has a molecular weight of 499.95 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3,5-dimethylimidazole-4-carboxamide is sourced from PubChem (CID 118882952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).