3-(4,4-difluorocyclohexyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide

C28H29F4N7O — CID 139530452

About 3-(4,4-difluorocyclohexyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide

3-(4,4-difluorocyclohexyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide (PubChem CID 139530452) has the molecular formula C28H29F4N7O and a molecular weight of 555.58 g/mol. Its IUPAC name is 3-(4,4-difluorocyclohexyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: 3-(4,4-difluorocyclohexyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
• PubChem CID: 139530452
• Molecular Formula: C28H29F4N7O
• Molecular Weight: 555.58 g/mol
• Exact Mass: 555.24
• IUPAC Name: 3-(4,4-difluorocyclohexyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
• SMILES: CNC(=O)N1CCn2c(C3CCC(F)(F)CC3)nc(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)c2C1
• InChI: InChI=1S/C28H29F4N7O/c1-33-27(40)38-10-11-39-22(15-38)24(36-26(39)16-6-8-28(31,32)9-7-16)18-4-3-5-21-19(18)12-20(25(29)30)23(35-21)17-13-34-37(2)14-17/h3-5,12-14,16,25H,6-11,15H2,1-2H3,(H,33,40)
• InChIKey: OALOCZGJIZDQTC-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluorocyclohexyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?

The IUPAC name of 3-(4,4-difluorocyclohexyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide (CID 139530452) is 3-(4,4-difluorocyclohexyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide.

What is the SMILES notation for 3-(4,4-difluorocyclohexyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?

The canonical SMILES for 3-(4,4-difluorocyclohexyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide is CNC(=O)N1CCn2c(C3CCC(F)(F)CC3)nc(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)c2C1.

What is the InChIKey of 3-(4,4-difluorocyclohexyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?

The InChIKey is OALOCZGJIZDQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N7O/c1-33-27(40)38-10-11-39-22(15-38)24(36-26(39)16-6-8-28(31,32)9-7-16)18-4-3-5-21-19(18)12-20(25(29)30)23(35-21)17-13-34-37(2)14-17/h3-5,12-14,16,25H,6-11,15H2,1-2H3,(H,33,40).

What are the key properties of 3-(4,4-difluorocyclohexyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?

3-(4,4-difluorocyclohexyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide has a molecular weight of 555.58 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,4-difluorocyclohexyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide is sourced from PubChem (CID 139530452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).