5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-(1-pyrrolidin-1-ylbutan-2-yl)pyrrolo[3,2-b]pyridine

C25H30F3N3O2 — CID 11775567

IUPAC5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-(1-pyrrolidin-1-ylbutan-2-yl)pyrrolo[3,2-b]pyridine
SMILESCCC(CN1CCCC1)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc21
InChIInChI=1S/C25H30F3N3O2/c1-5-18(15-30-10-6-7-11-30)31-14-17(3)24-21(31)12-16(2)23(29-24)20-9-8-19(13-22(20)32-4)33-25(26,27)28/h8-9,12-14,18H,5-7,10-11,15H2,1-4H3
InChIKeyVOUZMOZWFCOPDS-UHFFFAOYSA-N
MW461.53 g/mol
LogP6.27
Rot. Bonds7

About 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-(1-pyrrolidin-1-ylbutan-2-yl)pyrrolo[3,2-b]pyridine

5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-(1-pyrrolidin-1-ylbutan-2-yl)pyrrolo[3,2-b]pyridine (PubChem CID 11775567) has the molecular formula C25H30F3N3O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-(1-pyrrolidin-1-ylbutan-2-yl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-(1-pyrrolidin-1-ylbutan-2-yl)pyrrolo[3,2-b]pyridine
PubChem CID11775567
Molecular FormulaC25H30F3N3O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Name5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-(1-pyrrolidin-1-ylbutan-2-yl)pyrrolo[3,2-b]pyridine
SMILESCCC(CN1CCCC1)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc21
InChIInChI=1S/C25H30F3N3O2/c1-5-18(15-30-10-6-7-11-30)31-14-17(3)24-21(31)12-16(2)23(29-24)20-9-8-19(13-22(20)32-4)33-25(26,27)28/h8-9,12-14,18H,5-7,10-11,15H2,1-4H3
InChIKeyVOUZMOZWFCOPDS-UHFFFAOYSA-N
XLogP6.27
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(7-Methoxy-1-(Trifluoromethyl)-9h-Pyrido[3,4-B]indol-9-Yl)butan-1-Amine
CID 54613080
US10034861, Example 165
CID 132273284
4,5,6-Trimethoxy-1-(6-methoxy-1-methylindol-3-yl)indole
CID 54768183
2-((1H-pyrrolo[3,2-b]pyridin-1-yl)methyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 11384310
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)pentan-2-ol
CID 22398592
2-(2,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)imidazo[1,2-a]pyridin-7-amine
CID 168274048
2-(2,4-dimethoxyphenyl)-N,N-dimethylimidazo[1,2-a]pyridin-7-amine
CID 168275531
1,1,1-Trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-pyrrolo[2,3-c]pyridin-1-ylmethylpentan-2-ol
CID 11327341
6-(2-Fluoro-6-methoxyphenyl)-1-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridine
CID 162676880
9-Methyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indole
CID 25266761
9-Butyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indole
CID 25271300
3-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)-N,N-dimethylpropan-1-amine
CID 44568289

Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-(1-pyrrolidin-1-ylbutan-2-yl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-(1-pyrrolidin-1-ylbutan-2-yl)pyrrolo[3,2-b]pyridine (CID 11775567) is 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-(1-pyrrolidin-1-ylbutan-2-yl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-(1-pyrrolidin-1-ylbutan-2-yl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-(1-pyrrolidin-1-ylbutan-2-yl)pyrrolo[3,2-b]pyridine is CCC(CN1CCCC1)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc21.
What is the InChIKey of 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-(1-pyrrolidin-1-ylbutan-2-yl)pyrrolo[3,2-b]pyridine?
The InChIKey is VOUZMOZWFCOPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O2/c1-5-18(15-30-10-6-7-11-30)31-14-17(3)24-21(31)12-16(2)23(29-24)20-9-8-19(13-22(20)32-4)33-25(26,27)28/h8-9,12-14,18H,5-7,10-11,15H2,1-4H3.
What are the key properties of 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-(1-pyrrolidin-1-ylbutan-2-yl)pyrrolo[3,2-b]pyridine?
5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-(1-pyrrolidin-1-ylbutan-2-yl)pyrrolo[3,2-b]pyridine has a molecular weight of 461.53 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-(1-pyrrolidin-1-ylbutan-2-yl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 11775567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).