4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide

C29H28FN5O3 — CID 58374661

IUPAC4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(Nc1nc2cccc(-c3ccc(C(=O)N(Cc4ccc(F)cc4)CC4CCCO4)cc3)n2n1)C1CC1
InChIInChI=1S/C29H28FN5O3/c30-23-14-6-19(7-15-23)17-34(18-24-3-2-16-38-24)28(37)22-12-8-20(9-13-22)25-4-1-5-26-31-29(33-35(25)26)32-27(36)21-10-11-21/h1,4-9,12-15,21,24H,2-3,10-11,16-18H2,(H,32,33,36)
InChIKeyAEDWCHRUQKWLGX-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.71
Rot. Bonds8

About 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide

4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 58374661) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID58374661
Molecular FormulaC29H28FN5O3
Molecular Weight513.57 g/mol
Exact Mass513.22
IUPAC Name4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(Nc1nc2cccc(-c3ccc(C(=O)N(Cc4ccc(F)cc4)CC4CCCO4)cc3)n2n1)C1CC1
InChIInChI=1S/C29H28FN5O3/c30-23-14-6-19(7-15-23)17-34(18-24-3-2-16-38-24)28(37)22-12-8-20(9-13-22)25-4-1-5-26-31-29(33-35(25)26)32-27(36)21-10-11-21/h1,4-9,12-15,21,24H,2-3,10-11,16-18H2,(H,32,33,36)
InChIKeyAEDWCHRUQKWLGX-UHFFFAOYSA-N
XLogP4.71
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide (CID 58374661) is 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide is O=C(Nc1nc2cccc(-c3ccc(C(=O)N(Cc4ccc(F)cc4)CC4CCCO4)cc3)n2n1)C1CC1.
What is the InChIKey of 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is AEDWCHRUQKWLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3/c30-23-14-6-19(7-15-23)17-34(18-24-3-2-16-38-24)28(37)22-12-8-20(9-13-22)25-4-1-5-26-31-29(33-35(25)26)32-27(36)21-10-11-21/h1,4-9,12-15,21,24H,2-3,10-11,16-18H2,(H,32,33,36).
What are the key properties of 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide?
4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 513.57 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 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]-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 58374661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).