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

C30H21ClFN7O4 — CID 86295306

IUPAC4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2c3cccc(-c4cncnc4)c3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1
InChIInChI=1S/C30H21ClFN7O4/c31-23-5-2-6-25(26(23)32)39-15-24(36-37-39)29(41)38-12-11-21-20(18-13-33-16-34-14-18)3-1-4-22(21)27(38)28(40)35-19-9-7-17(8-10-19)30(42)43/h1-10,13-16,27H,11-12H2,(H,35,40)(H,42,43)
InChIKeyWNUYVQYWNLTYDS-UHFFFAOYSA-N
MW597.99 g/mol
LogP4.59
Rot. Bonds6

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

4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 86295306) has the molecular formula C30H21ClFN7O4 and a molecular weight of 597.99 g/mol. Its IUPAC name is 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID86295306
Molecular FormulaC30H21ClFN7O4
Molecular Weight597.99 g/mol
Exact Mass597.13
IUPAC Name4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2c3cccc(-c4cncnc4)c3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1
InChIInChI=1S/C30H21ClFN7O4/c31-23-5-2-6-25(26(23)32)39-15-24(36-37-39)29(41)38-12-11-21-20(18-13-33-16-34-14-18)3-1-4-22(21)27(38)28(40)35-19-9-7-17(8-10-19)30(42)43/h1-10,13-16,27H,11-12H2,(H,35,40)(H,42,43)
InChIKeyWNUYVQYWNLTYDS-UHFFFAOYSA-N
XLogP4.59
TPSA143.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.99
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 86295306) is 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2c3cccc(-c4cncnc4)c3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1.
What is the InChIKey of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is WNUYVQYWNLTYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClFN7O4/c31-23-5-2-6-25(26(23)32)39-15-24(36-37-39)29(41)38-12-11-21-20(18-13-33-16-34-14-18)3-1-4-22(21)27(38)28(40)35-19-9-7-17(8-10-19)30(42)43/h1-10,13-16,27H,11-12H2,(H,35,40)(H,42,43).
What are the key properties of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 597.99 g/mol, XLogP of 4.59, 6 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-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 86295306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).