4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-fluoro-N-(2-phenoxyethyl)benzamide

C25H22FN5O3 — CID 58374603

IUPAC4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-fluoro-N-(2-phenoxyethyl)benzamide
SMILESO=C(NCCOc1ccccc1)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)c(F)c1
InChIInChI=1S/C25H22FN5O3/c26-20-15-17(23(32)27-13-14-34-18-5-2-1-3-6-18)11-12-19(20)21-7-4-8-22-28-25(30-31(21)22)29-24(33)16-9-10-16/h1-8,11-12,15-16H,9-10,13-14H2,(H,27,32)(H,29,30,33)
InChIKeyQGJVNAQOISGHFM-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.69
Rot. Bonds8

About 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-fluoro-N-(2-phenoxyethyl)benzamide

4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-fluoro-N-(2-phenoxyethyl)benzamide (PubChem CID 58374603) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-fluoro-N-(2-phenoxyethyl)benzamide.

Molecular Properties

Compound Name4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-fluoro-N-(2-phenoxyethyl)benzamide
PubChem CID58374603
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC Name4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-fluoro-N-(2-phenoxyethyl)benzamide
SMILESO=C(NCCOc1ccccc1)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)c(F)c1
InChIInChI=1S/C25H22FN5O3/c26-20-15-17(23(32)27-13-14-34-18-5-2-1-3-6-18)11-12-19(20)21-7-4-8-22-28-25(30-31(21)22)29-24(33)16-9-10-16/h1-8,11-12,15-16H,9-10,13-14H2,(H,27,32)(H,29,30,33)
InChIKeyQGJVNAQOISGHFM-UHFFFAOYSA-N
XLogP3.69
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-fluoro-N-(2-phenoxyethyl)benzamide?
The IUPAC name of 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-fluoro-N-(2-phenoxyethyl)benzamide (CID 58374603) is 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-fluoro-N-(2-phenoxyethyl)benzamide.
What is the SMILES notation for 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-fluoro-N-(2-phenoxyethyl)benzamide?
The canonical SMILES for 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-fluoro-N-(2-phenoxyethyl)benzamide is O=C(NCCOc1ccccc1)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)c(F)c1.
What is the InChIKey of 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-fluoro-N-(2-phenoxyethyl)benzamide?
The InChIKey is QGJVNAQOISGHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3/c26-20-15-17(23(32)27-13-14-34-18-5-2-1-3-6-18)11-12-19(20)21-7-4-8-22-28-25(30-31(21)22)29-24(33)16-9-10-16/h1-8,11-12,15-16H,9-10,13-14H2,(H,27,32)(H,29,30,33).
What are the key properties of 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-fluoro-N-(2-phenoxyethyl)benzamide?
4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-fluoro-N-(2-phenoxyethyl)benzamide has a molecular weight of 459.48 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-fluoro-N-(2-phenoxyethyl)benzamide is sourced from PubChem (CID 58374603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).