6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylic acid

C33H23ClFN9O4 — CID 90410672

IUPAC6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylic acid
SMILESO=C(Nc1ccc2cnn(C(=O)O)c2c1)C1c2cccc(-c3ccncc3)c2CCN1C(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F
InChIInChI=1S/C33H23ClFN9O4/c34-26-7-8-27(43-18-37-40-41-43)25(30(26)35)6-9-29(45)42-15-12-23-22(19-10-13-36-14-11-19)2-1-3-24(23)31(42)32(46)39-21-5-4-20-17-38-44(33(47)48)28(20)16-21/h1-11,13-14,16-18,31H,12,15H2,(H,39,46)(H,47,48)/b9-6+
InChIKeyGYBUYFBFXIFSRA-RMKNXTFCSA-N
MW664.06 g/mol
LogP5.17
Rot. Bonds6

About 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylic acid

6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylic acid (PubChem CID 90410672) has the molecular formula C33H23ClFN9O4 and a molecular weight of 664.06 g/mol. Its IUPAC name is 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylic acid
PubChem CID90410672
Molecular FormulaC33H23ClFN9O4
Molecular Weight664.06 g/mol
Exact Mass663.15
IUPAC Name6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylic acid
SMILESO=C(Nc1ccc2cnn(C(=O)O)c2c1)C1c2cccc(-c3ccncc3)c2CCN1C(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F
InChIInChI=1S/C33H23ClFN9O4/c34-26-7-8-27(43-18-37-40-41-43)25(30(26)35)6-9-29(45)42-15-12-23-22(19-10-13-36-14-11-19)2-1-3-24(23)31(42)32(46)39-21-5-4-20-17-38-44(33(47)48)28(20)16-21/h1-11,13-14,16-18,31H,12,15H2,(H,39,46)(H,47,48)/b9-6+
InChIKeyGYBUYFBFXIFSRA-RMKNXTFCSA-N
XLogP5.17
TPSA161.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.06
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylic acid?
The IUPAC name of 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylic acid (CID 90410672) is 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylic acid.
What is the SMILES notation for 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylic acid?
The canonical SMILES for 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylic acid is O=C(Nc1ccc2cnn(C(=O)O)c2c1)C1c2cccc(-c3ccncc3)c2CCN1C(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F.
What is the InChIKey of 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylic acid?
The InChIKey is GYBUYFBFXIFSRA-RMKNXTFCSA-N. The full InChI is InChI=1S/C33H23ClFN9O4/c34-26-7-8-27(43-18-37-40-41-43)25(30(26)35)6-9-29(45)42-15-12-23-22(19-10-13-36-14-11-19)2-1-3-24(23)31(42)32(46)39-21-5-4-20-17-38-44(33(47)48)28(20)16-21/h1-11,13-14,16-18,31H,12,15H2,(H,39,46)(H,47,48)/b9-6+.
What are the key properties of 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylic acid?
6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylic acid has a molecular weight of 664.06 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylic acid is sourced from PubChem (CID 90410672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).