N-(3-chlorophenyl)-3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide

C33H32ClN5O — CID 160683417

IUPACN-(3-chlorophenyl)-3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide
SMILESO=C(Nc1cccc(Cl)c1)c1cccc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)c1
InChIInChI=1S/C33H32ClN5O/c34-28-10-4-11-29(23-28)35-33(40)27-9-3-8-26(22-27)30-12-5-13-32-36-31(37-39(30)32)21-25-16-14-24(15-17-25)7-6-20-38-18-1-2-19-38/h3-5,8-17,22-23H,1-2,6-7,18-21H2,(H,35,40)
InChIKeyAFLMOVSWPAEJIL-UHFFFAOYSA-N
MW550.11 g/mol
LogP6.92
Rot. Bonds9

About N-(3-chlorophenyl)-3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide

N-(3-chlorophenyl)-3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide (PubChem CID 160683417) has the molecular formula C33H32ClN5O and a molecular weight of 550.11 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide
PubChem CID160683417
Molecular FormulaC33H32ClN5O
Molecular Weight550.11 g/mol
Exact Mass549.23
IUPAC NameN-(3-chlorophenyl)-3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide
SMILESO=C(Nc1cccc(Cl)c1)c1cccc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)c1
InChIInChI=1S/C33H32ClN5O/c34-28-10-4-11-29(23-28)35-33(40)27-9-3-8-26(22-27)30-12-5-13-32-36-31(37-39(30)32)21-25-16-14-24(15-17-25)7-6-20-38-18-1-2-19-38/h3-5,8-17,22-23H,1-2,6-7,18-21H2,(H,35,40)
InChIKeyAFLMOVSWPAEJIL-UHFFFAOYSA-N
XLogP6.92
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.11
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-phenylphenyl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 161334048
3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenol
CID 160702575
5-(2,3-dihydro-1-benzofuran-5-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 157430766
5-[3-[(2-methoxyphenyl)methoxy]phenyl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 158283105
5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 158110481
5-[1-(3-methylbutyl)pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 159825128
5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 158110479
3-methyl-N-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]-1,2-oxazole-5-carboxamide
CID 59590011
5-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 59589851
3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline
CID 59589955
N-(3-chlorophenyl)-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
CID 53099012
N-(3-chlorophenyl)-3-piperidin-1-ylpropanamide chloride
CID 53313683

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide?
The IUPAC name of N-(3-chlorophenyl)-3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide (CID 160683417) is N-(3-chlorophenyl)-3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide?
The canonical SMILES for N-(3-chlorophenyl)-3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide is O=C(Nc1cccc(Cl)c1)c1cccc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)c1.
What is the InChIKey of N-(3-chlorophenyl)-3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide?
The InChIKey is AFLMOVSWPAEJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN5O/c34-28-10-4-11-29(23-28)35-33(40)27-9-3-8-26(22-27)30-12-5-13-32-36-31(37-39(30)32)21-25-16-14-24(15-17-25)7-6-20-38-18-1-2-19-38/h3-5,8-17,22-23H,1-2,6-7,18-21H2,(H,35,40).
What are the key properties of N-(3-chlorophenyl)-3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide?
N-(3-chlorophenyl)-3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide has a molecular weight of 550.11 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide is sourced from PubChem (CID 160683417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).