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

C31H22ClFN10O2 — CID 121348776

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

2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 121348776) has the molecular formula C31H22ClFN10O2 and a molecular weight of 621.04 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: 2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
• PubChem CID: 121348776
• Molecular Formula: C31H22ClFN10O2
• Molecular Weight: 621.04 g/mol
• Exact Mass: 620.16
• IUPAC Name: 2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
• SMILES: O=C(Nc1ccc(-c2ncn[nH]2)cc1)C1c2cccc(-c3cncnc3)c2CCN1C(=O)c1cn(-c2cccc(Cl)c2F)nn1
• InChI: InChI=1S/C31H22ClFN10O2/c32-24-5-2-6-26(27(24)33)43-15-25(39-41-43)31(45)42-12-11-22-21(19-13-34-16-35-14-19)3-1-4-23(22)28(42)30(44)38-20-9-7-18(8-10-20)29-36-17-37-40-29/h1-10,13-17,28H,11-12H2,(H,38,44)(H,36,37,40)
• InChIKey: UDTNRIUNBQWWSM-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 147.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.04
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 121348776) is 2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

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

The canonical SMILES for 2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is O=C(Nc1ccc(-c2ncn[nH]2)cc1)C1c2cccc(-c3cncnc3)c2CCN1C(=O)c1cn(-c2cccc(Cl)c2F)nn1.

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

The InChIKey is UDTNRIUNBQWWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClFN10O2/c32-24-5-2-6-26(27(24)33)43-15-25(39-41-43)31(45)42-12-11-22-21(19-13-34-16-35-14-19)3-1-4-23(22)28(42)30(44)38-20-9-7-18(8-10-20)29-36-17-37-40-29/h1-10,13-17,28H,11-12H2,(H,38,44)(H,36,37,40).

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

2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 621.04 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 121348776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).