methyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylate

C26H21ClFN7O4 — CID 59402212

IUPACmethyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1
InChIInChI=1S/C26H21ClFN7O4/c1-39-26(38)17-7-11-22(29-14-17)32-25(37)20(13-16-5-3-2-4-6-16)31-23(36)12-8-18-21(35-15-30-33-34-35)10-9-19(27)24(18)28/h2-12,14-15,20H,13H2,1H3,(H,31,36)(H,29,32,37)/b12-8+/t20-/m0/s1
InChIKeyBDKOKJWERFRBRM-MEJUDOHFSA-N
MW549.95 g/mol
LogP3.02
Rot. Bonds9

About methyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylate

methyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylate (PubChem CID 59402212) has the molecular formula C26H21ClFN7O4 and a molecular weight of 549.95 g/mol. Its IUPAC name is methyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylate
PubChem CID59402212
Molecular FormulaC26H21ClFN7O4
Molecular Weight549.95 g/mol
Exact Mass549.13
IUPAC Namemethyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1
InChIInChI=1S/C26H21ClFN7O4/c1-39-26(38)17-7-11-22(29-14-17)32-25(37)20(13-16-5-3-2-4-6-16)31-23(36)12-8-18-21(35-15-30-33-34-35)10-9-19(27)24(18)28/h2-12,14-15,20H,13H2,1H3,(H,31,36)(H,29,32,37)/b12-8+/t20-/m0/s1
InChIKeyBDKOKJWERFRBRM-MEJUDOHFSA-N
XLogP3.02
TPSA140.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.95
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylate (CID 59402212) is methyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.
What is the InChIKey of methyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylate?
The InChIKey is BDKOKJWERFRBRM-MEJUDOHFSA-N. The full InChI is InChI=1S/C26H21ClFN7O4/c1-39-26(38)17-7-11-22(29-14-17)32-25(37)20(13-16-5-3-2-4-6-16)31-23(36)12-8-18-21(35-15-30-33-34-35)10-9-19(27)24(18)28/h2-12,14-15,20H,13H2,1H3,(H,31,36)(H,29,32,37)/b12-8+/t20-/m0/s1.
What are the key properties of methyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylate?
methyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylate has a molecular weight of 549.95 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 59402212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).