2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(5-methyl-3-pyridin-4-yl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide

C24H24ClN7O2 — CID 70894428

IUPAC2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(5-methyl-3-pyridin-4-yl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
SMILESCc1onc(-c2ccncc2)c1NC(=O)N1CCCC1c1nnc(C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H24ClN7O2/c1-15-21(22(30-34-15)18-9-11-26-12-10-18)27-24(33)31-13-3-4-20(31)23-29-28-16(2)32(23)14-17-5-7-19(25)8-6-17/h5-12,20H,3-4,13-14H2,1-2H3,(H,27,33)
InChIKeyQFPSTHVJLHQQEY-UHFFFAOYSA-N
MW477.96 g/mol
LogP5.02
Rot. Bonds5

About 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(5-methyl-3-pyridin-4-yl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide

2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(5-methyl-3-pyridin-4-yl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide (PubChem CID 70894428) has the molecular formula C24H24ClN7O2 and a molecular weight of 477.96 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(5-methyl-3-pyridin-4-yl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(5-methyl-3-pyridin-4-yl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
PubChem CID70894428
Molecular FormulaC24H24ClN7O2
Molecular Weight477.96 g/mol
Exact Mass477.17
IUPAC Name2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(5-methyl-3-pyridin-4-yl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
SMILESCc1onc(-c2ccncc2)c1NC(=O)N1CCCC1c1nnc(C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H24ClN7O2/c1-15-21(22(30-34-15)18-9-11-26-12-10-18)27-24(33)31-13-3-4-20(31)23-29-28-16(2)32(23)14-17-5-7-19(25)8-6-17/h5-12,20H,3-4,13-14H2,1-2H3,(H,27,33)
InChIKeyQFPSTHVJLHQQEY-UHFFFAOYSA-N
XLogP5.02
TPSA101.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.96
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(5-methyl-3-pyridin-4-yl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(5-methyl-3-pyridin-4-yl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide (CID 70894428) is 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(5-methyl-3-pyridin-4-yl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(5-methyl-3-pyridin-4-yl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(5-methyl-3-pyridin-4-yl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide is Cc1onc(-c2ccncc2)c1NC(=O)N1CCCC1c1nnc(C)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(5-methyl-3-pyridin-4-yl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide?
The InChIKey is QFPSTHVJLHQQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7O2/c1-15-21(22(30-34-15)18-9-11-26-12-10-18)27-24(33)31-13-3-4-20(31)23-29-28-16(2)32(23)14-17-5-7-19(25)8-6-17/h5-12,20H,3-4,13-14H2,1-2H3,(H,27,33).
What are the key properties of 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(5-methyl-3-pyridin-4-yl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide?
2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(5-methyl-3-pyridin-4-yl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide has a molecular weight of 477.96 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(5-methyl-3-pyridin-4-yl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 70894428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).