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

C33H25ClFN7O5 — CID 86295516

IUPAC4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C33H25ClFN7O5/c1-36-30(43)25-13-10-19(16-37-25)21-4-2-5-23-22(21)14-15-41(29(23)31(44)38-20-11-8-18(9-12-20)33(46)47)32(45)26-17-42(40-39-26)27-7-3-6-24(34)28(27)35/h2-13,16-17,29H,14-15H2,1H3,(H,36,43)(H,38,44)(H,46,47)/t29-/m0/s1
InChIKeyMNYQVTQMJHBGTD-LJAQVGFWSA-N
MW654.06 g/mol
LogP4.56
Rot. Bonds7

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

4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 86295516) has the molecular formula C33H25ClFN7O5 and a molecular weight of 654.06 g/mol. Its IUPAC name is 4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID86295516
Molecular FormulaC33H25ClFN7O5
Molecular Weight654.06 g/mol
Exact Mass653.16
IUPAC Name4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C33H25ClFN7O5/c1-36-30(43)25-13-10-19(16-37-25)21-4-2-5-23-22(21)14-15-41(29(23)31(44)38-20-11-8-18(9-12-20)33(46)47)32(45)26-17-42(40-39-26)27-7-3-6-24(34)28(27)35/h2-13,16-17,29H,14-15H2,1H3,(H,36,43)(H,38,44)(H,46,47)/t29-/m0/s1
InChIKeyMNYQVTQMJHBGTD-LJAQVGFWSA-N
XLogP4.56
TPSA159.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.06
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 86295516) is 4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is MNYQVTQMJHBGTD-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H25ClFN7O5/c1-36-30(43)25-13-10-19(16-37-25)21-4-2-5-23-22(21)14-15-41(29(23)31(44)38-20-11-8-18(9-12-20)33(46)47)32(45)26-17-42(40-39-26)27-7-3-6-24(34)28(27)35/h2-13,16-17,29H,14-15H2,1H3,(H,36,43)(H,38,44)(H,46,47)/t29-/m0/s1.
What are the key properties of 4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 654.06 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 86295516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).