methyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethyl-5-methylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylate

C26H25ClFN9O4 — CID 59402113

IUPACmethyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethyl-5-methylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylate
SMILESCCn1nc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Nc2ccc(C(=O)OC)cn2)cc1C
InChIInChI=1S/C26H25ClFN9O4/c1-4-36-15(2)11-17(33-36)12-20(25(39)32-22-9-5-16(13-29-22)26(40)41-3)31-23(38)10-6-18-21(37-14-30-34-35-37)8-7-19(27)24(18)28/h5-11,13-14,20H,4,12H2,1-3H3,(H,31,38)(H,29,32,39)/b10-6+/t20-/m0/s1
InChIKeyXUVHCUZXIMXZKI-FXVWLTTGSA-N
MW582.00 g/mol
LogP2.54
Rot. Bonds10

About methyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethyl-5-methylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylate

methyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethyl-5-methylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylate (PubChem CID 59402113) has the molecular formula C26H25ClFN9O4 and a molecular weight of 582.00 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-(1-ethyl-5-methylpyrazol-3-yl)propanoyl]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-(1-ethyl-5-methylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylate
PubChem CID59402113
Molecular FormulaC26H25ClFN9O4
Molecular Weight582.00 g/mol
Exact Mass581.17
IUPAC Namemethyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethyl-5-methylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylate
SMILESCCn1nc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Nc2ccc(C(=O)OC)cn2)cc1C
InChIInChI=1S/C26H25ClFN9O4/c1-4-36-15(2)11-17(33-36)12-20(25(39)32-22-9-5-16(13-29-22)26(40)41-3)31-23(38)10-6-18-21(37-14-30-34-35-37)8-7-19(27)24(18)28/h5-11,13-14,20H,4,12H2,1-3H3,(H,31,38)(H,29,32,39)/b10-6+/t20-/m0/s1
InChIKeyXUVHCUZXIMXZKI-FXVWLTTGSA-N
XLogP2.54
TPSA158.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.00
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(1-ethyl-5-methylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(1-ethyl-5-methylpyrazol-3-yl)propanoyl]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-(1-ethyl-5-methylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylate (CID 59402113) is methyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethyl-5-methylpyrazol-3-yl)propanoyl]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-(1-ethyl-5-methylpyrazol-3-yl)propanoyl]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-(1-ethyl-5-methylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylate is CCn1nc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Nc2ccc(C(=O)OC)cn2)cc1C.
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-(1-ethyl-5-methylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylate?
The InChIKey is XUVHCUZXIMXZKI-FXVWLTTGSA-N. The full InChI is InChI=1S/C26H25ClFN9O4/c1-4-36-15(2)11-17(33-36)12-20(25(39)32-22-9-5-16(13-29-22)26(40)41-3)31-23(38)10-6-18-21(37-14-30-34-35-37)8-7-19(27)24(18)28/h5-11,13-14,20H,4,12H2,1-3H3,(H,31,38)(H,29,32,39)/b10-6+/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-(1-ethyl-5-methylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylate?
methyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethyl-5-methylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylate has a molecular weight of 582.00 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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-(1-ethyl-5-methylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 59402113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).