2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-[5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazol-3-yl]-4-propan-2-ylisoquinolin-1-one

C24H25ClFN5O2 — CID 163200376

About 2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-[5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazol-3-yl]-4-propan-2-ylisoquinolin-1-one

2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-[5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazol-3-yl]-4-propan-2-ylisoquinolin-1-one (PubChem CID 163200376) has the molecular formula C24H25ClFN5O2 and a molecular weight of 469.95 g/mol. Its IUPAC name is 2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-[5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazol-3-yl]-4-propan-2-ylisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-[5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazol-3-yl]-4-propan-2-ylisoquinolin-1-one
• PubChem CID: 163200376
• Molecular Formula: C24H25ClFN5O2
• Molecular Weight: 469.95 g/mol
• Exact Mass: 469.17
• IUPAC Name: 2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-[5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazol-3-yl]-4-propan-2-ylisoquinolin-1-one
• SMILES: Cc1ccnc(Cl)c1-n1cc(C(C)C)c2cc(-c3nc(C(C)(C)O)n(C)n3)c(F)cc2c1=O
• InChI: InChI=1S/C24H25ClFN5O2/c1-12(2)17-11-31(19-13(3)7-8-27-20(19)25)22(32)15-10-18(26)16(9-14(15)17)21-28-23(24(4,5)33)30(6)29-21/h7-12,33H,1-6H3
• InChIKey: BQFZJBPIRPPJLR-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 85.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.95
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-[5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazol-3-yl]-4-propan-2-ylisoquinolin-1-one?

The IUPAC name of 2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-[5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazol-3-yl]-4-propan-2-ylisoquinolin-1-one (CID 163200376) is 2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-[5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazol-3-yl]-4-propan-2-ylisoquinolin-1-one.

What is the SMILES notation for 2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-[5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazol-3-yl]-4-propan-2-ylisoquinolin-1-one?

The canonical SMILES for 2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-[5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazol-3-yl]-4-propan-2-ylisoquinolin-1-one is Cc1ccnc(Cl)c1-n1cc(C(C)C)c2cc(-c3nc(C(C)(C)O)n(C)n3)c(F)cc2c1=O.

What is the InChIKey of 2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-[5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazol-3-yl]-4-propan-2-ylisoquinolin-1-one?

The InChIKey is BQFZJBPIRPPJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O2/c1-12(2)17-11-31(19-13(3)7-8-27-20(19)25)22(32)15-10-18(26)16(9-14(15)17)21-28-23(24(4,5)33)30(6)29-21/h7-12,33H,1-6H3.

What are the key properties of 2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-[5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazol-3-yl]-4-propan-2-ylisoquinolin-1-one?

2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-[5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazol-3-yl]-4-propan-2-ylisoquinolin-1-one has a molecular weight of 469.95 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-4-methyl-3-pyridinyl)-7-fluoro-6-[5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazol-3-yl]-4-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 163200376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).