3-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide

C28H28ClF3N6O2 — CID 44532619

IUPAC3-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide
SMILESCOc1ccc(Cn2c(Nc3cccc(C(F)(F)F)c3)nc3cc(C(=O)NCCN4CCCC4)cnc32)cc1Cl
InChIInChI=1S/C28H28ClF3N6O2/c1-40-24-8-7-18(13-22(24)29)17-38-25-23(36-27(38)35-21-6-4-5-20(15-21)28(30,31)32)14-19(16-34-25)26(39)33-9-12-37-10-2-3-11-37/h4-8,13-16H,2-3,9-12,17H2,1H3,(H,33,39)(H,35,36)
InChIKeyUHZICCREFBXCDA-UHFFFAOYSA-N
MW573.02 g/mol
LogP5.73
Rot. Bonds9

About 3-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide

3-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 44532619) has the molecular formula C28H28ClF3N6O2 and a molecular weight of 573.02 g/mol. Its IUPAC name is 3-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide
PubChem CID44532619
Molecular FormulaC28H28ClF3N6O2
Molecular Weight573.02 g/mol
Exact Mass572.19
IUPAC Name3-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide
SMILESCOc1ccc(Cn2c(Nc3cccc(C(F)(F)F)c3)nc3cc(C(=O)NCCN4CCCC4)cnc32)cc1Cl
InChIInChI=1S/C28H28ClF3N6O2/c1-40-24-8-7-18(13-22(24)29)17-38-25-23(36-27(38)35-21-6-4-5-20(15-21)28(30,31)32)14-19(16-34-25)26(39)33-9-12-37-10-2-3-11-37/h4-8,13-16H,2-3,9-12,17H2,1H3,(H,33,39)(H,35,36)
InChIKeyUHZICCREFBXCDA-UHFFFAOYSA-N
XLogP5.73
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.02
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide (CID 44532619) is 3-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide is COc1ccc(Cn2c(Nc3cccc(C(F)(F)F)c3)nc3cc(C(=O)NCCN4CCCC4)cnc32)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is UHZICCREFBXCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N6O2/c1-40-24-8-7-18(13-22(24)29)17-38-25-23(36-27(38)35-21-6-4-5-20(15-21)28(30,31)32)14-19(16-34-25)26(39)33-9-12-37-10-2-3-11-37/h4-8,13-16H,2-3,9-12,17H2,1H3,(H,33,39)(H,35,36).
What are the key properties of 3-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide?
3-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 573.02 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 44532619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).