4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C34H31ClFN9O4 — CID 86295727

IUPAC4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCC(C)c1nnc2n1CCN(c1cccc3c1CCN(C(=O)c1cn(-c4cccc(Cl)c4F)nn1)C3C(=O)Nc1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C34H31ClFN9O4/c1-19(2)31-40-39-28-18-42(15-16-43(28)31)26-7-3-5-23-22(26)13-14-44(30(23)32(46)37-21-11-9-20(10-12-21)34(48)49)33(47)25-17-45(41-38-25)27-8-4-6-24(35)29(27)36/h3-12,17,19,30H,13-16,18H2,1-2H3,(H,37,46)(H,48,49)
InChIKeyNNFFYYPCMGFLPV-UHFFFAOYSA-N
MW684.13 g/mol
LogP4.87
Rot. Bonds7

About 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 86295727) has the molecular formula C34H31ClFN9O4 and a molecular weight of 684.13 g/mol. Its IUPAC name is 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-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-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID86295727
Molecular FormulaC34H31ClFN9O4
Molecular Weight684.13 g/mol
Exact Mass683.22
IUPAC Name4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCC(C)c1nnc2n1CCN(c1cccc3c1CCN(C(=O)c1cn(-c4cccc(Cl)c4F)nn1)C3C(=O)Nc1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C34H31ClFN9O4/c1-19(2)31-40-39-28-18-42(15-16-43(28)31)26-7-3-5-23-22(26)13-14-44(30(23)32(46)37-21-11-9-20(10-12-21)34(48)49)33(47)25-17-45(41-38-25)27-8-4-6-24(35)29(27)36/h3-12,17,19,30H,13-16,18H2,1-2H3,(H,37,46)(H,48,49)
InChIKeyNNFFYYPCMGFLPV-UHFFFAOYSA-N
XLogP4.87
TPSA151.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.13
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-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-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 86295727) is 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-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-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-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-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CC(C)c1nnc2n1CCN(c1cccc3c1CCN(C(=O)c1cn(-c4cccc(Cl)c4F)nn1)C3C(=O)Nc1ccc(C(=O)O)cc1)C2.
What is the InChIKey of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is NNFFYYPCMGFLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClFN9O4/c1-19(2)31-40-39-28-18-42(15-16-43(28)31)26-7-3-5-23-22(26)13-14-44(30(23)32(46)37-21-11-9-20(10-12-21)34(48)49)33(47)25-17-45(41-38-25)27-8-4-6-24(35)29(27)36/h3-12,17,19,30H,13-16,18H2,1-2H3,(H,37,46)(H,48,49).
What are the key properties of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 684.13 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 86295727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).