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

C34H27ClFN7O5 — CID 86295517

IUPAC4-[[2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)c2cnn(-c4cccc(Cl)c4F)c2N)C3C(=O)Nc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C34H27ClFN7O5/c1-38-31(44)26-13-10-19(16-39-26)21-4-2-5-23-22(21)14-15-42(29(23)32(45)41-20-11-8-18(9-12-20)34(47)48)33(46)24-17-40-43(30(24)37)27-7-3-6-25(35)28(27)36/h2-13,16-17,29H,14-15,37H2,1H3,(H,38,44)(H,41,45)(H,47,48)
InChIKeyJWUMGKLUPFRBEL-UHFFFAOYSA-N
MW668.09 g/mol
LogP4.75
Rot. Bonds7

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

4-[[2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 86295517) has the molecular formula C34H27ClFN7O5 and a molecular weight of 668.09 g/mol. Its IUPAC name is 4-[[2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID86295517
Molecular FormulaC34H27ClFN7O5
Molecular Weight668.09 g/mol
Exact Mass667.17
IUPAC Name4-[[2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)c2cnn(-c4cccc(Cl)c4F)c2N)C3C(=O)Nc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C34H27ClFN7O5/c1-38-31(44)26-13-10-19(16-39-26)21-4-2-5-23-22(21)14-15-42(29(23)32(45)41-20-11-8-18(9-12-20)34(47)48)33(46)24-17-40-43(30(24)37)27-7-3-6-25(35)28(27)36/h2-13,16-17,29H,14-15,37H2,1H3,(H,38,44)(H,41,45)(H,47,48)
InChIKeyJWUMGKLUPFRBEL-UHFFFAOYSA-N
XLogP4.75
TPSA172.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.09
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-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-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 86295517) is 4-[[2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)c2cnn(-c4cccc(Cl)c4F)c2N)C3C(=O)Nc2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-[[2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is JWUMGKLUPFRBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClFN7O5/c1-38-31(44)26-13-10-19(16-39-26)21-4-2-5-23-22(21)14-15-42(29(23)32(45)41-20-11-8-18(9-12-20)34(47)48)33(46)24-17-40-43(30(24)37)27-7-3-6-25(35)28(27)36/h2-13,16-17,29H,14-15,37H2,1H3,(H,38,44)(H,41,45)(H,47,48).
What are the key properties of 4-[[2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 668.09 g/mol, XLogP of 4.75, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 86295517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).