6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1,5-dimethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid

C24H21ClFN9O4 — CID 59402243

IUPAC6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1,5-dimethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid
SMILESCc1cc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Nc2ccc(C(=O)O)cn2)nn1C
InChIInChI=1S/C24H21ClFN9O4/c1-13-9-15(31-34(13)2)10-18(23(37)30-20-7-3-14(11-27-20)24(38)39)29-21(36)8-4-16-19(35-12-28-32-33-35)6-5-17(25)22(16)26/h3-9,11-12,18H,10H2,1-2H3,(H,29,36)(H,38,39)(H,27,30,37)/b8-4+/t18-/m0/s1
InChIKeyKZOFTZGTTMILCP-PYJQOMOHSA-N
MW553.94 g/mol
LogP1.97
Rot. Bonds9

About 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1,5-dimethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid

6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1,5-dimethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid (PubChem CID 59402243) has the molecular formula C24H21ClFN9O4 and a molecular weight of 553.94 g/mol. Its IUPAC name is 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1,5-dimethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1,5-dimethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid
PubChem CID59402243
Molecular FormulaC24H21ClFN9O4
Molecular Weight553.94 g/mol
Exact Mass553.14
IUPAC Name6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1,5-dimethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid
SMILESCc1cc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Nc2ccc(C(=O)O)cn2)nn1C
InChIInChI=1S/C24H21ClFN9O4/c1-13-9-15(31-34(13)2)10-18(23(37)30-20-7-3-14(11-27-20)24(38)39)29-21(36)8-4-16-19(35-12-28-32-33-35)6-5-17(25)22(16)26/h3-9,11-12,18H,10H2,1-2H3,(H,29,36)(H,38,39)(H,27,30,37)/b8-4+/t18-/m0/s1
InChIKeyKZOFTZGTTMILCP-PYJQOMOHSA-N
XLogP1.97
TPSA169.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.94
LogP ≤ 51.97
H-Bond Donors ≤ 53
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-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1,5-dimethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1,5-dimethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid (CID 59402243) is 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1,5-dimethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1,5-dimethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1,5-dimethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid is Cc1cc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Nc2ccc(C(=O)O)cn2)nn1C.
What is the InChIKey of 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1,5-dimethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is KZOFTZGTTMILCP-PYJQOMOHSA-N. The full InChI is InChI=1S/C24H21ClFN9O4/c1-13-9-15(31-34(13)2)10-18(23(37)30-20-7-3-14(11-27-20)24(38)39)29-21(36)8-4-16-19(35-12-28-32-33-35)6-5-17(25)22(16)26/h3-9,11-12,18H,10H2,1-2H3,(H,29,36)(H,38,39)(H,27,30,37)/b8-4+/t18-/m0/s1.
What are the key properties of 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1,5-dimethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid?
6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1,5-dimethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 553.94 g/mol, XLogP of 1.97, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1,5-dimethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 59402243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).