(2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide

C25H22ClF3N4O2S — CID 98275193

IUPAC(2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(OC)c(Cl)c1)n1c(SCc2cccc(C(F)(F)F)c2)nc2cccnc21
InChIInChI=1S/C25H22ClF3N4O2S/c1-3-20(23(34)31-17-9-10-21(35-2)18(26)13-17)33-22-19(8-5-11-30-22)32-24(33)36-14-15-6-4-7-16(12-15)25(27,28)29/h4-13,20H,3,14H2,1-2H3,(H,31,34)/t20-/m0/s1
InChIKeyLFHQFVGVVUJQDU-FQEVSTJZSA-N
MW534.99 g/mol
LogP6.99
Rot. Bonds8

About (2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide

(2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide (PubChem CID 98275193) has the molecular formula C25H22ClF3N4O2S and a molecular weight of 534.99 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide
PubChem CID98275193
Molecular FormulaC25H22ClF3N4O2S
Molecular Weight534.99 g/mol
Exact Mass534.11
IUPAC Name(2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(OC)c(Cl)c1)n1c(SCc2cccc(C(F)(F)F)c2)nc2cccnc21
InChIInChI=1S/C25H22ClF3N4O2S/c1-3-20(23(34)31-17-9-10-21(35-2)18(26)13-17)33-22-19(8-5-11-30-22)32-24(33)36-14-15-6-4-7-16(12-15)25(27,28)29/h4-13,20H,3,14H2,1-2H3,(H,31,34)/t20-/m0/s1
InChIKeyLFHQFVGVVUJQDU-FQEVSTJZSA-N
XLogP6.99
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.99
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(2,6-dimethylphenyl)-2-[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide
CID 92689297
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(3-chloro-4-methoxyphenyl)butanamide
CID 46305865
N-(2-ethylphenyl)-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]acetamide
CID 20908721
N-(3-chloro-4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 7934876
N-(5-chloro-2-methylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide
CID 20908566
N-cyclopentyl-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]butanamide
CID 20890928
2-[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide
CID 20908611
N-[2-(trifluoromethyl)phenyl]-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]acetamide
CID 20908717
3-[(4-chlorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine
CID 20908753
1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2632843
3-[(3-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine
CID 20908726
N-(3-chloro-4-methoxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide
CID 30144590

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide?
The IUPAC name of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide (CID 98275193) is (2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide?
The canonical SMILES for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide is CC[C@@H](C(=O)Nc1ccc(OC)c(Cl)c1)n1c(SCc2cccc(C(F)(F)F)c2)nc2cccnc21.
What is the InChIKey of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide?
The InChIKey is LFHQFVGVVUJQDU-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H22ClF3N4O2S/c1-3-20(23(34)31-17-9-10-21(35-2)18(26)13-17)33-22-19(8-5-11-30-22)32-24(33)36-14-15-6-4-7-16(12-15)25(27,28)29/h4-13,20H,3,14H2,1-2H3,(H,31,34)/t20-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide?
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide has a molecular weight of 534.99 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide is sourced from PubChem (CID 98275193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).