2-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-3,4-dihydroisoquinolin-1-one

C29H27F4N5O2 — CID 147438822

About 2-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-3,4-dihydroisoquinolin-1-one

2-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 147438822) has the molecular formula C29H27F4N5O2 and a molecular weight of 553.56 g/mol. Its IUPAC name is 2-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 147438822
• Molecular Formula: C29H27F4N5O2
• Molecular Weight: 553.56 g/mol
• Exact Mass: 553.21
• IUPAC Name: 2-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-3,4-dihydroisoquinolin-1-one
• SMILES: Cc1cc([C@H](C)N2CCc3c(cc(CNc4cccc(=O)[nH]4)cc3-c3cn(C)nc3C(F)(F)F)C2=O)ccc1F
• InChI: InChI=1S/C29H27F4N5O2/c1-16-11-19(7-8-24(16)30)17(2)38-10-9-20-21(23-15-37(3)36-27(23)29(31,32)33)12-18(13-22(20)28(38)40)14-34-25-5-4-6-26(39)35-25/h4-8,11-13,15,17H,9-10,14H2,1-3H3,(H2,34,35,39)/t17-/m0/s1
• InChIKey: DVUQOIIXAPPEMC-KRWDZBQOSA-N
• XLogP: 5.61
• TPSA: 83.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.56
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 2-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-3,4-dihydroisoquinolin-1-one (CID 147438822) is 2-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 2-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 2-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-3,4-dihydroisoquinolin-1-one is Cc1cc([C@H](C)N2CCc3c(cc(CNc4cccc(=O)[nH]4)cc3-c3cn(C)nc3C(F)(F)F)C2=O)ccc1F.

What is the InChIKey of 2-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is DVUQOIIXAPPEMC-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H27F4N5O2/c1-16-11-19(7-8-24(16)30)17(2)38-10-9-20-21(23-15-37(3)36-27(23)29(31,32)33)12-18(13-22(20)28(38)40)14-34-25-5-4-6-26(39)35-25/h4-8,11-13,15,17H,9-10,14H2,1-3H3,(H2,34,35,39)/t17-/m0/s1.

What are the key properties of 2-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-3,4-dihydroisoquinolin-1-one?

2-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 553.56 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 147438822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).