2-(5-methoxyindazol-2-yl)-N-[(2S)-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]pyridine-3-carboxamide

C26H24N4O4 — CID 155409244

IUPAC2-(5-methoxyindazol-2-yl)-N-[(2S)-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]pyridine-3-carboxamide
SMILESC=CCOc1ccc(C[C@@H](C=O)NC(=O)c2cccnc2-n2cc3cc(OC)ccc3n2)cc1
InChIInChI=1S/C26H24N4O4/c1-3-13-34-21-8-6-18(7-9-21)14-20(17-31)28-26(32)23-5-4-12-27-25(23)30-16-19-15-22(33-2)10-11-24(19)29-30/h3-12,15-17,20H,1,13-14H2,2H3,(H,28,32)/t20-/m0/s1
InChIKeyFCSBZEMSLIAPTA-FQEVSTJZSA-N
MW456.50 g/mol
LogP3.53
Rot. Bonds10

About 2-(5-methoxyindazol-2-yl)-N-[(2S)-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]pyridine-3-carboxamide

2-(5-methoxyindazol-2-yl)-N-[(2S)-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]pyridine-3-carboxamide (PubChem CID 155409244) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-(5-methoxyindazol-2-yl)-N-[(2S)-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(5-methoxyindazol-2-yl)-N-[(2S)-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]pyridine-3-carboxamide
PubChem CID155409244
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name2-(5-methoxyindazol-2-yl)-N-[(2S)-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]pyridine-3-carboxamide
SMILESC=CCOc1ccc(C[C@@H](C=O)NC(=O)c2cccnc2-n2cc3cc(OC)ccc3n2)cc1
InChIInChI=1S/C26H24N4O4/c1-3-13-34-21-8-6-18(7-9-21)14-20(17-31)28-26(32)23-5-4-12-27-25(23)30-16-19-15-22(33-2)10-11-24(19)29-30/h3-12,15-17,20H,1,13-14H2,2H3,(H,28,32)/t20-/m0/s1
InChIKeyFCSBZEMSLIAPTA-FQEVSTJZSA-N
XLogP3.53
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxyindazol-2-yl)-N-[(2S)-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(5-methoxyindazol-2-yl)-N-[(2S)-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]pyridine-3-carboxamide (CID 155409244) is 2-(5-methoxyindazol-2-yl)-N-[(2S)-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(5-methoxyindazol-2-yl)-N-[(2S)-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(5-methoxyindazol-2-yl)-N-[(2S)-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]pyridine-3-carboxamide is C=CCOc1ccc(C[C@@H](C=O)NC(=O)c2cccnc2-n2cc3cc(OC)ccc3n2)cc1.
What is the InChIKey of 2-(5-methoxyindazol-2-yl)-N-[(2S)-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]pyridine-3-carboxamide?
The InChIKey is FCSBZEMSLIAPTA-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-3-13-34-21-8-6-18(7-9-21)14-20(17-31)28-26(32)23-5-4-12-27-25(23)30-16-19-15-22(33-2)10-11-24(19)29-30/h3-12,15-17,20H,1,13-14H2,2H3,(H,28,32)/t20-/m0/s1.
What are the key properties of 2-(5-methoxyindazol-2-yl)-N-[(2S)-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]pyridine-3-carboxamide?
2-(5-methoxyindazol-2-yl)-N-[(2S)-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]pyridine-3-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxyindazol-2-yl)-N-[(2S)-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 155409244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).