4-[[5-(1-butylpyrazol-4-yl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C34H30ClFN8O4 — CID 123923317

About 4-[[5-(1-butylpyrazol-4-yl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[5-(1-butylpyrazol-4-yl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 123923317) has the molecular formula C34H30ClFN8O4 and a molecular weight of 669.12 g/mol. Its IUPAC name is 4-[[5-(1-butylpyrazol-4-yl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-(1-butylpyrazol-4-yl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 123923317
• Molecular Formula: C34H30ClFN8O4
• Molecular Weight: 669.12 g/mol
• Exact Mass: 668.21
• IUPAC Name: 4-[[5-(1-butylpyrazol-4-yl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: CCCCn1cc(-c2cccc3c2CCN(C(=O)C=Cc2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cc2)cn1
• InChI: InChI=1S/C34H30ClFN8O4/c1-2-3-16-42-19-22(18-38-42)24-5-4-6-26-25(24)15-17-43(32(26)33(46)39-23-9-7-21(8-10-23)34(47)48)30(45)14-11-27-29(44-20-37-40-41-44)13-12-28(35)31(27)36/h4-14,18-20,32H,2-3,15-17H2,1H3,(H,39,46)(H,47,48)
• InChIKey: NQKZMPHVJFRIRZ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 148.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.12
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1-butylpyrazol-4-yl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[5-(1-butylpyrazol-4-yl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 123923317) is 4-[[5-(1-butylpyrazol-4-yl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[5-(1-butylpyrazol-4-yl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[5-(1-butylpyrazol-4-yl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CCCCn1cc(-c2cccc3c2CCN(C(=O)C=Cc2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cc2)cn1.

What is the InChIKey of 4-[[5-(1-butylpyrazol-4-yl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The InChIKey is NQKZMPHVJFRIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClFN8O4/c1-2-3-16-42-19-22(18-38-42)24-5-4-6-26-25(24)15-17-43(32(26)33(46)39-23-9-7-21(8-10-23)34(47)48)30(45)14-11-27-29(44-20-37-40-41-44)13-12-28(35)31(27)36/h4-14,18-20,32H,2-3,15-17H2,1H3,(H,39,46)(H,47,48).

What are the key properties of 4-[[5-(1-butylpyrazol-4-yl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

4-[[5-(1-butylpyrazol-4-yl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 669.12 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(1-butylpyrazol-4-yl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 123923317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).