4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C32H21ClFN7O4 — CID 86295307

IUPAC4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESN#Cc1ccc(-c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)[C@H]3C(=O)Nc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C32H21ClFN7O4/c33-25-5-2-6-27(28(25)34)41-17-26(38-39-41)31(43)40-14-13-23-22(19-9-12-21(15-35)36-16-19)3-1-4-24(23)29(40)30(42)37-20-10-7-18(8-11-20)32(44)45/h1-12,16-17,29H,13-14H2,(H,37,42)(H,44,45)/t29-/m1/s1
InChIKeyHETUUWMBFBHOTJ-GDLZYMKVSA-N
MW622.02 g/mol
LogP5.07
Rot. Bonds6

About 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 86295307) has the molecular formula C32H21ClFN7O4 and a molecular weight of 622.02 g/mol. Its IUPAC name is 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID86295307
Molecular FormulaC32H21ClFN7O4
Molecular Weight622.02 g/mol
Exact Mass621.13
IUPAC Name4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESN#Cc1ccc(-c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)[C@H]3C(=O)Nc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C32H21ClFN7O4/c33-25-5-2-6-27(28(25)34)41-17-26(38-39-41)31(43)40-14-13-23-22(19-9-12-21(15-35)36-16-19)3-1-4-24(23)29(40)30(42)37-20-10-7-18(8-11-20)32(44)45/h1-12,16-17,29H,13-14H2,(H,37,42)(H,44,45)/t29-/m1/s1
InChIKeyHETUUWMBFBHOTJ-GDLZYMKVSA-N
XLogP5.07
TPSA154.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.02
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 86295307) is 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is N#Cc1ccc(-c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)[C@H]3C(=O)Nc2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is HETUUWMBFBHOTJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H21ClFN7O4/c33-25-5-2-6-27(28(25)34)41-17-26(38-39-41)31(43)40-14-13-23-22(19-9-12-21(15-35)36-16-19)3-1-4-24(23)29(40)30(42)37-20-10-7-18(8-11-20)32(44)45/h1-12,16-17,29H,13-14H2,(H,37,42)(H,44,45)/t29-/m1/s1.
What are the key properties of 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 622.02 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-cyano-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 86295307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).