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

C30H23ClFN9O4 — CID 118227744

IUPAC6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
SMILESCn1cc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cn2)cn1
InChIInChI=1S/C30H23ClFN9O4/c1-39-15-18(14-35-39)19-3-2-4-21-20(19)11-12-40(28(21)29(43)36-25-9-5-17(13-33-25)30(44)45)26(42)10-6-22-24(41-16-34-37-38-41)8-7-23(31)27(22)32/h2-10,13-16,28H,11-12H2,1H3,(H,44,45)(H,33,36,43)/b10-6+
InChIKeyXPNYXXHPFOCMFU-UXBLZVDNSA-N
MW628.02 g/mol
LogP3.73
Rot. Bonds7

About 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpyrazol-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-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid (PubChem CID 118227744) has the molecular formula C30H23ClFN9O4 and a molecular weight of 628.02 g/mol. Its IUPAC name is 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpyrazol-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-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
PubChem CID118227744
Molecular FormulaC30H23ClFN9O4
Molecular Weight628.02 g/mol
Exact Mass627.15
IUPAC Name6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
SMILESCn1cc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cn2)cn1
InChIInChI=1S/C30H23ClFN9O4/c1-39-15-18(14-35-39)19-3-2-4-21-20(19)11-12-40(28(21)29(43)36-25-9-5-17(13-33-25)30(44)45)26(42)10-6-22-24(41-16-34-37-38-41)8-7-23(31)27(22)32/h2-10,13-16,28H,11-12H2,1H3,(H,44,45)(H,33,36,43)/b10-6+
InChIKeyXPNYXXHPFOCMFU-UXBLZVDNSA-N
XLogP3.73
TPSA161.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.02
LogP ≤ 53.73
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-(1-methylpyrazol-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-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid (CID 118227744) is 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid is Cn1cc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cn2)cn1.
What is the InChIKey of 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid?
The InChIKey is XPNYXXHPFOCMFU-UXBLZVDNSA-N. The full InChI is InChI=1S/C30H23ClFN9O4/c1-39-15-18(14-35-39)19-3-2-4-21-20(19)11-12-40(28(21)29(43)36-25-9-5-17(13-33-25)30(44)45)26(42)10-6-22-24(41-16-34-37-38-41)8-7-23(31)27(22)32/h2-10,13-16,28H,11-12H2,1H3,(H,44,45)(H,33,36,43)/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-methylpyrazol-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-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid has a molecular weight of 628.02 g/mol, XLogP of 3.73, 7 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-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 118227744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).