2-[1-[7-(difluoromethyl)-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropyl]-N-methylquinoline-3-carboxamide

C31H34F2N6O2 — CID 166793003

About 2-[1-[7-(difluoromethyl)-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropyl]-N-methylquinoline-3-carboxamide

2-[1-[7-(difluoromethyl)-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropyl]-N-methylquinoline-3-carboxamide (PubChem CID 166793003) has the molecular formula C31H34F2N6O2 and a molecular weight of 560.65 g/mol. Its IUPAC name is 2-[1-[7-(difluoromethyl)-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropyl]-N-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[7-(difluoromethyl)-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropyl]-N-methylquinoline-3-carboxamide
• PubChem CID: 166793003
• Molecular Formula: C31H34F2N6O2
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.27
• IUPAC Name: 2-[1-[7-(difluoromethyl)-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropyl]-N-methylquinoline-3-carboxamide
• SMILES: CNC(=O)Cn1cc(-c2cc3c(cc2C(F)F)N(C(c2nc4ccccc4cc2C(=O)NC)C(C)C)CCC3)cn1
• InChI: InChI=1S/C31H34F2N6O2/c1-18(2)29(28-24(31(41)35-4)12-19-8-5-6-10-25(19)37-28)39-11-7-9-20-13-22(23(30(32)33)14-26(20)39)21-15-36-38(16-21)17-27(40)34-3/h5-6,8,10,12-16,18,29-30H,7,9,11,17H2,1-4H3,(H,34,40)(H,35,41)
• InChIKey: PLLZJXRQYVAEKS-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-(difluoromethyl)-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropyl]-N-methylquinoline-3-carboxamide?

The IUPAC name of 2-[1-[7-(difluoromethyl)-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropyl]-N-methylquinoline-3-carboxamide (CID 166793003) is 2-[1-[7-(difluoromethyl)-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropyl]-N-methylquinoline-3-carboxamide.

What is the SMILES notation for 2-[1-[7-(difluoromethyl)-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropyl]-N-methylquinoline-3-carboxamide?

The canonical SMILES for 2-[1-[7-(difluoromethyl)-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropyl]-N-methylquinoline-3-carboxamide is CNC(=O)Cn1cc(-c2cc3c(cc2C(F)F)N(C(c2nc4ccccc4cc2C(=O)NC)C(C)C)CCC3)cn1.

What is the InChIKey of 2-[1-[7-(difluoromethyl)-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropyl]-N-methylquinoline-3-carboxamide?

The InChIKey is PLLZJXRQYVAEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O2/c1-18(2)29(28-24(31(41)35-4)12-19-8-5-6-10-25(19)37-28)39-11-7-9-20-13-22(23(30(32)33)14-26(20)39)21-15-36-38(16-21)17-27(40)34-3/h5-6,8,10,12-16,18,29-30H,7,9,11,17H2,1-4H3,(H,34,40)(H,35,41).

What are the key properties of 2-[1-[7-(difluoromethyl)-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropyl]-N-methylquinoline-3-carboxamide?

2-[1-[7-(difluoromethyl)-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropyl]-N-methylquinoline-3-carboxamide has a molecular weight of 560.65 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[7-(difluoromethyl)-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropyl]-N-methylquinoline-3-carboxamide is sourced from PubChem (CID 166793003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).