4-[[2-[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C32H25ClFN7O4 — CID 144729273

About 4-[[2-[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 144729273) has the molecular formula C32H25ClFN7O4 and a molecular weight of 626.05 g/mol. Its IUPAC name is 4-[[2-[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 144729273
• Molecular Formula: C32H25ClFN7O4
• Molecular Weight: 626.05 g/mol
• Exact Mass: 625.16
• IUPAC Name: 4-[[2-[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: N#Cc1ccc(-c2cccc3c2CCN(C(=O)/C(N)=C/N(N)c2cccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cc2)cn1
• InChI: InChI=1S/C32H25ClFN7O4/c33-25-5-2-6-27(28(25)34)41(37)17-26(36)31(43)40-14-13-23-22(19-9-12-21(15-35)38-16-19)3-1-4-24(23)29(40)30(42)39-20-10-7-18(8-11-20)32(44)45/h1-12,16-17,29H,13-14,36-37H2,(H,39,42)(H,44,45)/b26-17-
• InChIKey: JLAISMQHYOGJLQ-ONUIUJJFSA-N
• XLogP: 4.36
• TPSA: 178.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.05
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 144729273) is 4-[[2-[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is N#Cc1ccc(-c2cccc3c2CCN(C(=O)/C(N)=C/N(N)c2cccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cc2)cn1.

What is the InChIKey of 4-[[2-[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The InChIKey is JLAISMQHYOGJLQ-ONUIUJJFSA-N. The full InChI is InChI=1S/C32H25ClFN7O4/c33-25-5-2-6-27(28(25)34)41(37)17-26(36)31(43)40-14-13-23-22(19-9-12-21(15-35)38-16-19)3-1-4-24(23)29(40)30(42)39-20-10-7-18(8-11-20)32(44)45/h1-12,16-17,29H,13-14,36-37H2,(H,39,42)(H,44,45)/b26-17-.

What are the key properties of 4-[[2-[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

4-[[2-[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 626.05 g/mol, XLogP of 4.36, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 144729273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).