2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl piperidine-1-carboxylate

C27H32F3N3O4 — CID 11168329

IUPAC2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl piperidine-1-carboxylate
SMILESCCC(COC(=O)N1CCCCC1)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc21
InChIInChI=1S/C27H32F3N3O4/c1-5-19(16-36-26(34)32-11-7-6-8-12-32)33-15-18(3)25-22(33)13-17(2)24(31-25)21-10-9-20(14-23(21)35-4)37-27(28,29)30/h9-10,13-15,19H,5-8,11-12,16H2,1-4H3
InChIKeyLQJFFSGDIXXQCZ-UHFFFAOYSA-N
MW519.56 g/mol
LogP6.80
Rot. Bonds7

About 2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl piperidine-1-carboxylate

2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl piperidine-1-carboxylate (PubChem CID 11168329) has the molecular formula C27H32F3N3O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is 2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl piperidine-1-carboxylate.

Molecular Properties

Compound Name2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl piperidine-1-carboxylate
PubChem CID11168329
Molecular FormulaC27H32F3N3O4
Molecular Weight519.56 g/mol
Exact Mass519.23
IUPAC Name2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl piperidine-1-carboxylate
SMILESCCC(COC(=O)N1CCCCC1)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc21
InChIInChI=1S/C27H32F3N3O4/c1-5-19(16-36-26(34)32-11-7-6-8-12-32)33-15-18(3)25-22(33)13-17(2)24(31-25)21-10-9-20(14-23(21)35-4)37-27(28,29)30/h9-10,13-15,19H,5-8,11-12,16H2,1-4H3
InChIKeyLQJFFSGDIXXQCZ-UHFFFAOYSA-N
XLogP6.80
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-Methoxy-4-(2-methyl-3-pyridinyl)phenoxy]pyrrolo[1,2-a]pyrazine
CID 118488445
7-(2,4-Dimethoxyphenyl)-3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-c]pyridine
CID 177651457
[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl] 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate
CID 168264030
7-(2,4-Dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3-phenylpyrrolo[2,3-c]pyridine
CID 177651878
Tert-butyl 2-(4-methoxyphenyl)pyrrolo[2,3-c]pyridine-1-carboxylate
CID 16741571
3-Chloro-1-(1-methoxypropan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methylpyrrolo[3,2-b]pyridine
CID 11270321
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
5-[2-Methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-(1-pyrrolidin-1-ylbutan-2-yl)pyrrolo[3,2-b]pyridine
CID 11775567
7-[(2-Ethoxyphenyl)methoxy]-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine
CID 16063921
5-(2-ethyl-6-propan-2-yloxy-3-pyridinyl)-1-[(2S)-1-fluoro-3-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridine
CID 24788652
(5R)-5-[[4-(6-methoxy-1,5-naphthyridin-4-yl)piperazin-1-yl]methyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 25098528

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl piperidine-1-carboxylate?
The IUPAC name of 2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl piperidine-1-carboxylate (CID 11168329) is 2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl piperidine-1-carboxylate.
What is the SMILES notation for 2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl piperidine-1-carboxylate?
The canonical SMILES for 2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl piperidine-1-carboxylate is CCC(COC(=O)N1CCCCC1)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc21.
What is the InChIKey of 2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl piperidine-1-carboxylate?
The InChIKey is LQJFFSGDIXXQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O4/c1-5-19(16-36-26(34)32-11-7-6-8-12-32)33-15-18(3)25-22(33)13-17(2)24(31-25)21-10-9-20(14-23(21)35-4)37-27(28,29)30/h9-10,13-15,19H,5-8,11-12,16H2,1-4H3.
What are the key properties of 2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl piperidine-1-carboxylate?
2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl piperidine-1-carboxylate has a molecular weight of 519.56 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl piperidine-1-carboxylate is sourced from PubChem (CID 11168329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).