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

C25H21ClF3N5O2 — CID 44532618

IUPAC3-[(3-chloro-4-methoxyphenyl)methyl]-N-cyclopropyl-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide
SMILESCOc1ccc(Cn2c(Nc3cccc(C(F)(F)F)c3)nc3cc(C(=O)NC4CC4)cnc32)cc1Cl
InChIInChI=1S/C25H21ClF3N5O2/c1-36-21-8-5-14(9-19(21)26)13-34-22-20(10-15(12-30-22)23(35)31-17-6-7-17)33-24(34)32-18-4-2-3-16(11-18)25(27,28)29/h2-5,8-12,17H,6-7,13H2,1H3,(H,31,35)(H,32,33)
InChIKeyNUHPAJRWFNGONA-UHFFFAOYSA-N
MW515.92 g/mol
LogP5.80
Rot. Bonds7

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

3-[(3-chloro-4-methoxyphenyl)methyl]-N-cyclopropyl-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 44532618) has the molecular formula C25H21ClF3N5O2 and a molecular weight of 515.92 g/mol. Its IUPAC name is 3-[(3-chloro-4-methoxyphenyl)methyl]-N-cyclopropyl-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[(3-chloro-4-methoxyphenyl)methyl]-N-cyclopropyl-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide
PubChem CID44532618
Molecular FormulaC25H21ClF3N5O2
Molecular Weight515.92 g/mol
Exact Mass515.13
IUPAC Name3-[(3-chloro-4-methoxyphenyl)methyl]-N-cyclopropyl-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide
SMILESCOc1ccc(Cn2c(Nc3cccc(C(F)(F)F)c3)nc3cc(C(=O)NC4CC4)cnc32)cc1Cl
InChIInChI=1S/C25H21ClF3N5O2/c1-36-21-8-5-14(9-19(21)26)13-34-22-20(10-15(12-30-22)23(35)31-17-6-7-17)33-24(34)32-18-4-2-3-16(11-18)25(27,28)29/h2-5,8-12,17H,6-7,13H2,1H3,(H,31,35)(H,32,33)
InChIKeyNUHPAJRWFNGONA-UHFFFAOYSA-N
XLogP5.80
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.92
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methyl]-N-cyclopropyl-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methyl]-N-cyclopropyl-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide (CID 44532618) is 3-[(3-chloro-4-methoxyphenyl)methyl]-N-cyclopropyl-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[(3-chloro-4-methoxyphenyl)methyl]-N-cyclopropyl-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[(3-chloro-4-methoxyphenyl)methyl]-N-cyclopropyl-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide is COc1ccc(Cn2c(Nc3cccc(C(F)(F)F)c3)nc3cc(C(=O)NC4CC4)cnc32)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methoxyphenyl)methyl]-N-cyclopropyl-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is NUHPAJRWFNGONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N5O2/c1-36-21-8-5-14(9-19(21)26)13-34-22-20(10-15(12-30-22)23(35)31-17-6-7-17)33-24(34)32-18-4-2-3-16(11-18)25(27,28)29/h2-5,8-12,17H,6-7,13H2,1H3,(H,31,35)(H,32,33).
What are the key properties of 3-[(3-chloro-4-methoxyphenyl)methyl]-N-cyclopropyl-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide?
3-[(3-chloro-4-methoxyphenyl)methyl]-N-cyclopropyl-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 515.92 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methoxyphenyl)methyl]-N-cyclopropyl-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 44532618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).