(3S)-3-(2-chlorophenyl)-N-[3-cyclobutyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxybutanamide

C21H20ClF3N4O2 — CID 130361353

IUPAC(3S)-3-(2-chlorophenyl)-N-[3-cyclobutyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxybutanamide
SMILESC[C@](O)(CC(=O)Nc1nc2cc(C(F)(F)F)cnc2n1C1CCC1)c1ccccc1Cl
InChIInChI=1S/C21H20ClF3N4O2/c1-20(31,14-7-2-3-8-15(14)22)10-17(30)28-19-27-16-9-12(21(23,24)25)11-26-18(16)29(19)13-5-4-6-13/h2-3,7-9,11,13,31H,4-6,10H2,1H3,(H,27,28,30)/t20-/m0/s1
InChIKeyMJRSGOVBJNXNQM-FQEVSTJZSA-N
MW452.86 g/mol
LogP5.06
Rot. Bonds5

About (3S)-3-(2-chlorophenyl)-N-[3-cyclobutyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxybutanamide

(3S)-3-(2-chlorophenyl)-N-[3-cyclobutyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxybutanamide (PubChem CID 130361353) has the molecular formula C21H20ClF3N4O2 and a molecular weight of 452.86 g/mol. Its IUPAC name is (3S)-3-(2-chlorophenyl)-N-[3-cyclobutyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxybutanamide.

Molecular Properties

Compound Name(3S)-3-(2-chlorophenyl)-N-[3-cyclobutyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxybutanamide
PubChem CID130361353
Molecular FormulaC21H20ClF3N4O2
Molecular Weight452.86 g/mol
Exact Mass452.12
IUPAC Name(3S)-3-(2-chlorophenyl)-N-[3-cyclobutyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxybutanamide
SMILESC[C@](O)(CC(=O)Nc1nc2cc(C(F)(F)F)cnc2n1C1CCC1)c1ccccc1Cl
InChIInChI=1S/C21H20ClF3N4O2/c1-20(31,14-7-2-3-8-15(14)22)10-17(30)28-19-27-16-9-12(21(23,24)25)11-26-18(16)29(19)13-5-4-6-13/h2-3,7-9,11,13,31H,4-6,10H2,1H3,(H,27,28,30)/t20-/m0/s1
InChIKeyMJRSGOVBJNXNQM-FQEVSTJZSA-N
XLogP5.06
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.86
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chlorophenyl)-N-[3-cyclobutyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxybutanamide?
The IUPAC name of (3S)-3-(2-chlorophenyl)-N-[3-cyclobutyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxybutanamide (CID 130361353) is (3S)-3-(2-chlorophenyl)-N-[3-cyclobutyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxybutanamide.
What is the SMILES notation for (3S)-3-(2-chlorophenyl)-N-[3-cyclobutyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxybutanamide?
The canonical SMILES for (3S)-3-(2-chlorophenyl)-N-[3-cyclobutyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxybutanamide is C[C@](O)(CC(=O)Nc1nc2cc(C(F)(F)F)cnc2n1C1CCC1)c1ccccc1Cl.
What is the InChIKey of (3S)-3-(2-chlorophenyl)-N-[3-cyclobutyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxybutanamide?
The InChIKey is MJRSGOVBJNXNQM-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2/c1-20(31,14-7-2-3-8-15(14)22)10-17(30)28-19-27-16-9-12(21(23,24)25)11-26-18(16)29(19)13-5-4-6-13/h2-3,7-9,11,13,31H,4-6,10H2,1H3,(H,27,28,30)/t20-/m0/s1.
What are the key properties of (3S)-3-(2-chlorophenyl)-N-[3-cyclobutyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxybutanamide?
(3S)-3-(2-chlorophenyl)-N-[3-cyclobutyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxybutanamide has a molecular weight of 452.86 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chlorophenyl)-N-[3-cyclobutyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxybutanamide is sourced from PubChem (CID 130361353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).