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

C29H28F2N6O3 — CID 59138924

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

6-cyclopropyl-2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 59138924) has the molecular formula C29H28F2N6O3 and a molecular weight of 546.58 g/mol. Its IUPAC name is 6-cyclopropyl-2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-cyclopropyl-2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 59138924
• Molecular Formula: C29H28F2N6O3
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.22
• IUPAC Name: 6-cyclopropyl-2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
• SMILES: Cn1cc(-c2cccc(N3CCc4cc(C5CC5)ccc4C3=O)c2CO)nc(Nc2cnn(CC(F)F)c2)c1=O
• InChI: InChI=1S/C29H28F2N6O3/c1-35-14-24(34-27(29(35)40)33-20-12-32-36(13-20)15-26(30)31)22-3-2-4-25(23(22)16-38)37-10-9-19-11-18(17-5-6-17)7-8-21(19)28(37)39/h2-4,7-8,11-14,17,26,38H,5-6,9-10,15-16H2,1H3,(H,33,34)
• InChIKey: XTYKUCNLQPZQPF-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 105.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-cyclopropyl-2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one (CID 59138924) is 6-cyclopropyl-2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one.

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

The canonical SMILES for 6-cyclopropyl-2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one is Cn1cc(-c2cccc(N3CCc4cc(C5CC5)ccc4C3=O)c2CO)nc(Nc2cnn(CC(F)F)c2)c1=O.

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

The InChIKey is XTYKUCNLQPZQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O3/c1-35-14-24(34-27(29(35)40)33-20-12-32-36(13-20)15-26(30)31)22-3-2-4-25(23(22)16-38)37-10-9-19-11-18(17-5-6-17)7-8-21(19)28(37)39/h2-4,7-8,11-14,17,26,38H,5-6,9-10,15-16H2,1H3,(H,33,34).

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

6-cyclopropyl-2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 546.58 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 59138924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).