1-[(2S)-1-methoxybutan-2-yl]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine

C22H25F3N2O3 — CID 58703226

IUPAC1-[(2S)-1-methoxybutan-2-yl]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine
SMILESCC[C@@H](COC)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc21
InChIInChI=1S/C22H25F3N2O3/c1-6-15(12-28-4)27-11-14(3)21-18(27)9-13(2)20(26-21)17-8-7-16(10-19(17)29-5)30-22(23,24)25/h7-11,15H,6,12H2,1-5H3/t15-/m0/s1
InChIKeyIMZUXKIHQMUHDC-HNNXBMFYSA-N
MW422.45 g/mol
LogP5.82
Rot. Bonds7

About 1-[(2S)-1-methoxybutan-2-yl]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine

1-[(2S)-1-methoxybutan-2-yl]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine (PubChem CID 58703226) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is 1-[(2S)-1-methoxybutan-2-yl]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[(2S)-1-methoxybutan-2-yl]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine
PubChem CID58703226
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name1-[(2S)-1-methoxybutan-2-yl]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine
SMILESCC[C@@H](COC)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc21
InChIInChI=1S/C22H25F3N2O3/c1-6-15(12-28-4)27-11-14(3)21-18(27)9-13(2)20(26-21)17-8-7-16(10-19(17)29-5)30-22(23,24)25/h7-11,15H,6,12H2,1-5H3/t15-/m0/s1
InChIKeyIMZUXKIHQMUHDC-HNNXBMFYSA-N
XLogP5.82
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-methoxybutan-2-yl]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[(2S)-1-methoxybutan-2-yl]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine (CID 58703226) is 1-[(2S)-1-methoxybutan-2-yl]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[(2S)-1-methoxybutan-2-yl]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[(2S)-1-methoxybutan-2-yl]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine is CC[C@@H](COC)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc21.
What is the InChIKey of 1-[(2S)-1-methoxybutan-2-yl]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine?
The InChIKey is IMZUXKIHQMUHDC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25F3N2O3/c1-6-15(12-28-4)27-11-14(3)21-18(27)9-13(2)20(26-21)17-8-7-16(10-19(17)29-5)30-22(23,24)25/h7-11,15H,6,12H2,1-5H3/t15-/m0/s1.
What are the key properties of 1-[(2S)-1-methoxybutan-2-yl]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine?
1-[(2S)-1-methoxybutan-2-yl]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine has a molecular weight of 422.45 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-methoxybutan-2-yl]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 58703226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).