4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methoxyphenyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide

C31H31F2N5O2 — CID 171417307

About 4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methoxyphenyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide

4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methoxyphenyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide (PubChem CID 171417307) has the molecular formula C31H31F2N5O2 and a molecular weight of 543.62 g/mol. Its IUPAC name is 4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methoxyphenyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methoxyphenyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide
• PubChem CID: 171417307
• Molecular Formula: C31H31F2N5O2
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.24
• IUPAC Name: 4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methoxyphenyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide
• SMILES: CNC(=O)N1Cc2cc(-c3ccc(OC)cc3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1
• InChI: InChI=1S/C31H31F2N5O2/c1-34-31(39)37-17-22-11-21(19-6-8-24(40-3)9-7-19)13-29(27(22)18-37)38-10-4-5-20-12-25(23-15-35-36(2)16-23)26(30(32)33)14-28(20)38/h6-9,11-16,30H,4-5,10,17-18H2,1-3H3,(H,34,39)
• InChIKey: CCBVGILFPQXNFM-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methoxyphenyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide?

The IUPAC name of 4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methoxyphenyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide (CID 171417307) is 4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methoxyphenyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide.

What is the SMILES notation for 4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methoxyphenyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide?

The canonical SMILES for 4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methoxyphenyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide is CNC(=O)N1Cc2cc(-c3ccc(OC)cc3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1.

What is the InChIKey of 4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methoxyphenyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide?

The InChIKey is CCBVGILFPQXNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O2/c1-34-31(39)37-17-22-11-21(19-6-8-24(40-3)9-7-19)13-29(27(22)18-37)38-10-4-5-20-12-25(23-15-35-36(2)16-23)26(30(32)33)14-28(20)38/h6-9,11-16,30H,4-5,10,17-18H2,1-3H3,(H,34,39).

What are the key properties of 4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methoxyphenyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide?

4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methoxyphenyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 543.62 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methoxyphenyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 171417307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).