2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]acetamide

C27H25ClF3N5O2 — CID 25066216

IUPAC2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]acetamide
SMILESCN1CCC(Oc2cc(NC(=O)Cc3ccc(-n4cnc5cccnc54)cc3Cl)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H25ClF3N5O2/c1-35-9-6-21(7-10-35)38-22-13-18(27(29,30)31)12-19(14-22)34-25(37)11-17-4-5-20(15-23(17)28)36-16-33-24-3-2-8-32-26(24)36/h2-5,8,12-16,21H,6-7,9-11H2,1H3,(H,34,37)
InChIKeyQTFWQJDFQXUPGI-UHFFFAOYSA-N
MW543.98 g/mol
LogP5.75
Rot. Bonds6

About 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]acetamide

2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 25066216) has the molecular formula C27H25ClF3N5O2 and a molecular weight of 543.98 g/mol. Its IUPAC name is 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]acetamide
PubChem CID25066216
Molecular FormulaC27H25ClF3N5O2
Molecular Weight543.98 g/mol
Exact Mass543.16
IUPAC Name2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]acetamide
SMILESCN1CCC(Oc2cc(NC(=O)Cc3ccc(-n4cnc5cccnc54)cc3Cl)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H25ClF3N5O2/c1-35-9-6-21(7-10-35)38-22-13-18(27(29,30)31)12-19(14-22)34-25(37)11-17-4-5-20(15-23(17)28)36-16-33-24-3-2-8-32-26(24)36/h2-5,8,12-16,21H,6-7,9-11H2,1H3,(H,34,37)
InChIKeyQTFWQJDFQXUPGI-UHFFFAOYSA-N
XLogP5.75
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.98
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]acetamide (CID 25066216) is 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]acetamide is CN1CCC(Oc2cc(NC(=O)Cc3ccc(-n4cnc5cccnc54)cc3Cl)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QTFWQJDFQXUPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N5O2/c1-35-9-6-21(7-10-35)38-22-13-18(27(29,30)31)12-19(14-22)34-25(37)11-17-4-5-20(15-23(17)28)36-16-33-24-3-2-8-32-26(24)36/h2-5,8,12-16,21H,6-7,9-11H2,1H3,(H,34,37).
What are the key properties of 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]acetamide?
2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 543.98 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 25066216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).