6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one

C30H28F3N5O3 — CID 44546615

About 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 44546615) has the molecular formula C30H28F3N5O3 and a molecular weight of 563.58 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 44546615
• Molecular Formula: C30H28F3N5O3
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.21
• IUPAC Name: 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
• SMILES: Cn1cc(-c2cccc(N3CCc4cc(C5CC5)ccc4C3=O)c2CO)cc(Nc2ccn(CC(F)(F)F)n2)c1=O
• InChI: InChI=1S/C30H28F3N5O3/c1-36-15-21(14-25(29(36)41)34-27-10-11-37(35-27)17-30(31,32)33)22-3-2-4-26(24(22)16-39)38-12-9-20-13-19(18-5-6-18)7-8-23(20)28(38)40/h2-4,7-8,10-11,13-15,18,39H,5-6,9,12,16-17H2,1H3,(H,34,35)
• InChIKey: NHQDERPWSGVRJW-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 92.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 44546615) is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one is Cn1cc(-c2cccc(N3CCc4cc(C5CC5)ccc4C3=O)c2CO)cc(Nc2ccn(CC(F)(F)F)n2)c1=O.

What is the InChIKey of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is NHQDERPWSGVRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O3/c1-36-15-21(14-25(29(36)41)34-27-10-11-37(35-27)17-30(31,32)33)22-3-2-4-26(24(22)16-39)38-12-9-20-13-19(18-5-6-18)7-8-23(20)28(38)40/h2-4,7-8,10-11,13-15,18,39H,5-6,9,12,16-17H2,1H3,(H,34,35).

What are the key properties of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 563.58 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 44546615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).