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

C32H27ClFN9O5 — CID 118227754

IUPAC6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)C2c3cccc(-c4cnn(CCCO)c4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1
InChIInChI=1S/C32H27ClFN9O5/c33-25-7-8-26(43-18-36-39-40-43)24(29(25)34)6-10-28(45)42-13-11-22-21(20-16-37-41(17-20)12-2-14-44)3-1-4-23(22)30(42)31(46)38-27-9-5-19(15-35-27)32(47)48/h1,3-10,15-18,30,44H,2,11-14H2,(H,47,48)(H,35,38,46)/b10-6+
InChIKeyFOQGSCMSWBNFEV-UXBLZVDNSA-N
MW672.08 g/mol
LogP3.57
Rot. Bonds10

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

6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid (PubChem CID 118227754) has the molecular formula C32H27ClFN9O5 and a molecular weight of 672.08 g/mol. Its IUPAC name is 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
PubChem CID118227754
Molecular FormulaC32H27ClFN9O5
Molecular Weight672.08 g/mol
Exact Mass671.18
IUPAC Name6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)C2c3cccc(-c4cnn(CCCO)c4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1
InChIInChI=1S/C32H27ClFN9O5/c33-25-7-8-26(43-18-36-39-40-43)24(29(25)34)6-10-28(45)42-13-11-22-21(20-16-37-41(17-20)12-2-14-44)3-1-4-23(22)30(42)31(46)38-27-9-5-19(15-35-27)32(47)48/h1,3-10,15-18,30,44H,2,11-14H2,(H,47,48)(H,35,38,46)/b10-6+
InChIKeyFOQGSCMSWBNFEV-UXBLZVDNSA-N
XLogP3.57
TPSA181.25 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.08
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid (CID 118227754) is 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-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-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid is O=C(O)c1ccc(NC(=O)C2c3cccc(-c4cnn(CCCO)c4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.
What is the InChIKey of 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid?
The InChIKey is FOQGSCMSWBNFEV-UXBLZVDNSA-N. The full InChI is InChI=1S/C32H27ClFN9O5/c33-25-7-8-26(43-18-36-39-40-43)24(29(25)34)6-10-28(45)42-13-11-22-21(20-16-37-41(17-20)12-2-14-44)3-1-4-23(22)30(42)31(46)38-27-9-5-19(15-35-27)32(47)48/h1,3-10,15-18,30,44H,2,11-14H2,(H,47,48)(H,35,38,46)/b10-6+.
What are the key properties of 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid?
6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid has a molecular weight of 672.08 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 118227754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).