4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-piperidin-1-ylphenyl)methyl]-N-propan-2-ylbenzamide

C32H36N6O2 — CID 58374682

IUPAC4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-piperidin-1-ylphenyl)methyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
InChIInChI=1S/C32H36N6O2/c1-22(2)37(21-23-9-17-27(18-10-23)36-19-4-3-5-20-36)31(40)26-15-11-24(12-16-26)28-7-6-8-29-33-32(35-38(28)29)34-30(39)25-13-14-25/h6-12,15-18,22,25H,3-5,13-14,19-21H2,1-2H3,(H,34,35,39)
InChIKeyORORXMRJOHZKTO-UHFFFAOYSA-N
MW536.68 g/mol
LogP5.79
Rot. Bonds8

About 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-piperidin-1-ylphenyl)methyl]-N-propan-2-ylbenzamide

4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-piperidin-1-ylphenyl)methyl]-N-propan-2-ylbenzamide (PubChem CID 58374682) has the molecular formula C32H36N6O2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-piperidin-1-ylphenyl)methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-piperidin-1-ylphenyl)methyl]-N-propan-2-ylbenzamide
PubChem CID58374682
Molecular FormulaC32H36N6O2
Molecular Weight536.68 g/mol
Exact Mass536.29
IUPAC Name4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-piperidin-1-ylphenyl)methyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
InChIInChI=1S/C32H36N6O2/c1-22(2)37(21-23-9-17-27(18-10-23)36-19-4-3-5-20-36)31(40)26-15-11-24(12-16-26)28-7-6-8-29-33-32(35-38(28)29)34-30(39)25-13-14-25/h6-12,15-18,22,25H,3-5,13-14,19-21H2,1-2H3,(H,34,35,39)
InChIKeyORORXMRJOHZKTO-UHFFFAOYSA-N
XLogP5.79
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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]-N-[(4-piperidin-1-ylphenyl)methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-piperidin-1-ylphenyl)methyl]-N-propan-2-ylbenzamide (CID 58374682) is 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-piperidin-1-ylphenyl)methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-piperidin-1-ylphenyl)methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-piperidin-1-ylphenyl)methyl]-N-propan-2-ylbenzamide is CC(C)N(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1.
What is the InChIKey of 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-piperidin-1-ylphenyl)methyl]-N-propan-2-ylbenzamide?
The InChIKey is ORORXMRJOHZKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O2/c1-22(2)37(21-23-9-17-27(18-10-23)36-19-4-3-5-20-36)31(40)26-15-11-24(12-16-26)28-7-6-8-29-33-32(35-38(28)29)34-30(39)25-13-14-25/h6-12,15-18,22,25H,3-5,13-14,19-21H2,1-2H3,(H,34,35,39).
What are the key properties of 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-piperidin-1-ylphenyl)methyl]-N-propan-2-ylbenzamide?
4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[(4-piperidin-1-ylphenyl)methyl]-N-propan-2-ylbenzamide has a molecular weight of 536.68 g/mol, XLogP of 5.79, 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-piperidin-1-ylphenyl)methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 58374682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).