2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-N-isoquinolin-6-yl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide

C32H22ClFN8O2 — CID 121348762

About 2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-N-isoquinolin-6-yl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide

2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-N-isoquinolin-6-yl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 121348762) has the molecular formula C32H22ClFN8O2 and a molecular weight of 605.03 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-N-isoquinolin-6-yl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: 2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-N-isoquinolin-6-yl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide
• PubChem CID: 121348762
• Molecular Formula: C32H22ClFN8O2
• Molecular Weight: 605.03 g/mol
• Exact Mass: 604.15
• IUPAC Name: 2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-N-isoquinolin-6-yl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide
• SMILES: O=C(Nc1ccc2cnccc2c1)C1c2cccc(-c3cncnc3)c2CCN1C(=O)c1cn(-c2cccc(Cl)c2F)nn1
• InChI: InChI=1S/C32H22ClFN8O2/c33-26-5-2-6-28(29(26)34)42-17-27(39-40-42)32(44)41-12-10-24-23(21-15-36-18-37-16-21)3-1-4-25(24)30(41)31(43)38-22-8-7-20-14-35-11-9-19(20)13-22/h1-9,11,13-18,30H,10,12H2,(H,38,43)
• InChIKey: JNENWLQOWWWAGJ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 118.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.03
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-N-isoquinolin-6-yl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The IUPAC name of 2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-N-isoquinolin-6-yl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 121348762) is 2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-N-isoquinolin-6-yl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

What is the SMILES notation for 2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-N-isoquinolin-6-yl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The canonical SMILES for 2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-N-isoquinolin-6-yl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide is O=C(Nc1ccc2cnccc2c1)C1c2cccc(-c3cncnc3)c2CCN1C(=O)c1cn(-c2cccc(Cl)c2F)nn1.

What is the InChIKey of 2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-N-isoquinolin-6-yl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The InChIKey is JNENWLQOWWWAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22ClFN8O2/c33-26-5-2-6-28(29(26)34)42-17-27(39-40-42)32(44)41-12-10-24-23(21-15-36-18-37-16-21)3-1-4-25(24)30(41)31(43)38-22-8-7-20-14-35-11-9-19(20)13-22/h1-9,11,13-18,30H,10,12H2,(H,38,43).

What are the key properties of 2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-N-isoquinolin-6-yl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide?

2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-N-isoquinolin-6-yl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 605.03 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-N-isoquinolin-6-yl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 121348762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).