N-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C33H34F2N6O2 — CID 53345843

About N-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 53345843) has the molecular formula C33H34F2N6O2 and a molecular weight of 584.67 g/mol. Its IUPAC name is N-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 53345843
• Molecular Formula: C33H34F2N6O2
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.27
• IUPAC Name: N-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: COc1cc(-c2nc(C3CCC(N4CC(F)(F)C4)CC3)n3ccnc(C)c23)ccc1NC(=O)c1cc2ccccc2n1C
• InChI: InChI=1S/C33H34F2N6O2/c1-20-30-29(38-31(41(30)15-14-36-20)21-8-11-24(12-9-21)40-18-33(34,35)19-40)23-10-13-25(28(17-23)43-3)37-32(42)27-16-22-6-4-5-7-26(22)39(27)2/h4-7,10,13-17,21,24H,8-9,11-12,18-19H2,1-3H3,(H,37,42)
• InChIKey: YNNBMOHMGUFNQA-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 76.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The IUPAC name of N-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 53345843) is N-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

What is the SMILES notation for N-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The canonical SMILES for N-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2nc(C3CCC(N4CC(F)(F)C4)CC3)n3ccnc(C)c23)ccc1NC(=O)c1cc2ccccc2n1C.

What is the InChIKey of N-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The InChIKey is YNNBMOHMGUFNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N6O2/c1-20-30-29(38-31(41(30)15-14-36-20)21-8-11-24(12-9-21)40-18-33(34,35)19-40)23-10-13-25(28(17-23)43-3)37-32(42)27-16-22-6-4-5-7-26(22)39(27)2/h4-7,10,13-17,21,24H,8-9,11-12,18-19H2,1-3H3,(H,37,42).

What are the key properties of N-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

N-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 584.67 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 53345843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).