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

C25H23ClFN9O4 — CID 59401958

IUPACmethyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylate
SMILESCCn1ccc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Nc2ccc(C(=O)OC)cn2)n1
InChIInChI=1S/C25H23ClFN9O4/c1-3-35-11-10-16(32-35)12-19(24(38)31-21-8-4-15(13-28-21)25(39)40-2)30-22(37)9-5-17-20(36-14-29-33-34-36)7-6-18(26)23(17)27/h4-11,13-14,19H,3,12H2,1-2H3,(H,30,37)(H,28,31,38)/b9-5+/t19-/m0/s1
InChIKeyWXDQSPJXVRLEGB-SQUITACLSA-N
MW567.97 g/mol
LogP2.23
Rot. Bonds10

About methyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-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-ethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylate (PubChem CID 59401958) has the molecular formula C25H23ClFN9O4 and a molecular weight of 567.97 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-ethylpyrazol-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-ethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylate
PubChem CID59401958
Molecular FormulaC25H23ClFN9O4
Molecular Weight567.97 g/mol
Exact Mass567.15
IUPAC Namemethyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylate
SMILESCCn1ccc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Nc2ccc(C(=O)OC)cn2)n1
InChIInChI=1S/C25H23ClFN9O4/c1-3-35-11-10-16(32-35)12-19(24(38)31-21-8-4-15(13-28-21)25(39)40-2)30-22(37)9-5-17-20(36-14-29-33-34-36)7-6-18(26)23(17)27/h4-11,13-14,19H,3,12H2,1-2H3,(H,30,37)(H,28,31,38)/b9-5+/t19-/m0/s1
InChIKeyWXDQSPJXVRLEGB-SQUITACLSA-N
XLogP2.23
TPSA158.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.97
LogP ≤ 52.23
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-ethylpyrazol-3-yl)propanoyl]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-(1-ethylpyrazol-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-ethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylate (CID 59401958) is methyl 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-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-ethylpyrazol-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-ethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylate is CCn1ccc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Nc2ccc(C(=O)OC)cn2)n1.
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-ethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylate?
The InChIKey is WXDQSPJXVRLEGB-SQUITACLSA-N. The full InChI is InChI=1S/C25H23ClFN9O4/c1-3-35-11-10-16(32-35)12-19(24(38)31-21-8-4-15(13-28-21)25(39)40-2)30-22(37)9-5-17-20(36-14-29-33-34-36)7-6-18(26)23(17)27/h4-11,13-14,19H,3,12H2,1-2H3,(H,30,37)(H,28,31,38)/b9-5+/t19-/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-ethylpyrazol-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-ethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylate has a molecular weight of 567.97 g/mol, XLogP of 2.23, 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-ethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 59401958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).