3-chloro-1-(1-methoxypropan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methylpyrrolo[3,2-b]pyridine

C20H20ClF3N2O3 — CID 11270321

IUPAC3-chloro-1-(1-methoxypropan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methylpyrrolo[3,2-b]pyridine
SMILESCOCC(C)n1cc(Cl)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc21
InChIInChI=1S/C20H20ClF3N2O3/c1-11-7-16-19(15(21)9-26(16)12(2)10-27-3)25-18(11)14-6-5-13(8-17(14)28-4)29-20(22,23)24/h5-9,12H,10H2,1-4H3
InChIKeyBIKBEZBEIWFJNS-UHFFFAOYSA-N
MW428.84 g/mol
LogP5.78
Rot. Bonds6

About 3-chloro-1-(1-methoxypropan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methylpyrrolo[3,2-b]pyridine

3-chloro-1-(1-methoxypropan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methylpyrrolo[3,2-b]pyridine (PubChem CID 11270321) has the molecular formula C20H20ClF3N2O3 and a molecular weight of 428.84 g/mol. Its IUPAC name is 3-chloro-1-(1-methoxypropan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name3-chloro-1-(1-methoxypropan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methylpyrrolo[3,2-b]pyridine
PubChem CID11270321
Molecular FormulaC20H20ClF3N2O3
Molecular Weight428.84 g/mol
Exact Mass428.11
IUPAC Name3-chloro-1-(1-methoxypropan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methylpyrrolo[3,2-b]pyridine
SMILESCOCC(C)n1cc(Cl)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc21
InChIInChI=1S/C20H20ClF3N2O3/c1-11-7-16-19(15(21)9-26(16)12(2)10-27-3)25-18(11)14-6-5-13(8-17(14)28-4)29-20(22,23)24/h5-9,12H,10H2,1-4H3
InChIKeyBIKBEZBEIWFJNS-UHFFFAOYSA-N
XLogP5.78
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.84
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Chloro-4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-YL]-2-methylpyridine
CID 71853082
7-(2,4-Dimethoxyphenyl)-3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-c]pyridine
CID 177651457
7-(2,4-Dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3-phenylpyrrolo[2,3-c]pyridine
CID 177651878
2-[5-[2-Methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl piperidine-1-carboxylate
CID 11168329
2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl N-cyclopentylcarbamate
CID 11364387
5-[2-Methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridine
CID 11418322
1-[(3-Chlorophenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine
CID 11495713
7-[(4-Chlorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine
CID 11618865
1-[(4-Chlorophenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine
CID 11654893
7-[(4-Chlorophenyl)methoxy]-2,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine;hydrochloride
CID 11663011
7-[(4-Chlorophenyl)methoxy]-2,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine
CID 11663012
7-[(4-Chlorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine
CID 11676353

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(1-methoxypropan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methylpyrrolo[3,2-b]pyridine?
The IUPAC name of 3-chloro-1-(1-methoxypropan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methylpyrrolo[3,2-b]pyridine (CID 11270321) is 3-chloro-1-(1-methoxypropan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for 3-chloro-1-(1-methoxypropan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methylpyrrolo[3,2-b]pyridine?
The canonical SMILES for 3-chloro-1-(1-methoxypropan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methylpyrrolo[3,2-b]pyridine is COCC(C)n1cc(Cl)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc21.
What is the InChIKey of 3-chloro-1-(1-methoxypropan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methylpyrrolo[3,2-b]pyridine?
The InChIKey is BIKBEZBEIWFJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O3/c1-11-7-16-19(15(21)9-26(16)12(2)10-27-3)25-18(11)14-6-5-13(8-17(14)28-4)29-20(22,23)24/h5-9,12H,10H2,1-4H3.
What are the key properties of 3-chloro-1-(1-methoxypropan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methylpyrrolo[3,2-b]pyridine?
3-chloro-1-(1-methoxypropan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methylpyrrolo[3,2-b]pyridine has a molecular weight of 428.84 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(1-methoxypropan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 11270321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).