4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-ethylbenzoic acid

C37H39ClFN7O4 — CID 135389826

About 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-ethylbenzoic acid

4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-ethylbenzoic acid (PubChem CID 135389826) has the molecular formula C37H39ClFN7O4 and a molecular weight of 700.22 g/mol. Its IUPAC name is 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-ethylbenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-ethylbenzoic acid
• PubChem CID: 135389826
• Molecular Formula: C37H39ClFN7O4
• Molecular Weight: 700.22 g/mol
• Exact Mass: 699.27
• IUPAC Name: 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-ethylbenzoic acid
• SMILES: CCc1cc(NC(=O)C2c3cccc(N4CCC(N5CCCC5)CC4)c3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)ccc1C(=O)O
• InChI: InChI=1S/C37H39ClFN7O4/c1-2-23-21-24(11-12-26(23)37(49)50)40-35(47)34-28-7-5-9-31(44-18-13-25(14-19-44)43-16-3-4-17-43)27(28)15-20-45(34)36(48)30-22-46(42-41-30)32-10-6-8-29(38)33(32)39/h5-12,21-22,25,34H,2-4,13-20H2,1H3,(H,40,47)(H,49,50)
• InChIKey: VADYBNWVJAZRAY-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 123.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.22
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-ethylbenzoic acid?

The IUPAC name of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-ethylbenzoic acid (CID 135389826) is 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-ethylbenzoic acid.

What is the SMILES notation for 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-ethylbenzoic acid?

The canonical SMILES for 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-ethylbenzoic acid is CCc1cc(NC(=O)C2c3cccc(N4CCC(N5CCCC5)CC4)c3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)ccc1C(=O)O.

What is the InChIKey of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-ethylbenzoic acid?

The InChIKey is VADYBNWVJAZRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClFN7O4/c1-2-23-21-24(11-12-26(23)37(49)50)40-35(47)34-28-7-5-9-31(44-18-13-25(14-19-44)43-16-3-4-17-43)27(28)15-20-45(34)36(48)30-22-46(42-41-30)32-10-6-8-29(38)33(32)39/h5-12,21-22,25,34H,2-4,13-20H2,1H3,(H,40,47)(H,49,50).

What are the key properties of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-ethylbenzoic acid?

4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-ethylbenzoic acid has a molecular weight of 700.22 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-ethylbenzoic acid is sourced from PubChem (CID 135389826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).