(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butan-1-ol

C21H23F3N2O3 — CID 58702808

IUPAC(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butan-1-ol
SMILESCC[C@@H](CO)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc21
InChIInChI=1S/C21H23F3N2O3/c1-5-14(11-27)26-10-13(3)20-17(26)8-12(2)19(25-20)16-7-6-15(9-18(16)28-4)29-21(22,23)24/h6-10,14,27H,5,11H2,1-4H3/t14-/m0/s1
InChIKeyZRNUFTUQKYCICK-AWEZNQCLSA-N
MW408.42 g/mol
LogP5.17
Rot. Bonds6

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

(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butan-1-ol (PubChem CID 58702808) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is (2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butan-1-ol
PubChem CID58702808
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butan-1-ol
SMILESCC[C@@H](CO)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc21
InChIInChI=1S/C21H23F3N2O3/c1-5-14(11-27)26-10-13(3)20-17(26)8-12(2)19(25-20)16-7-6-15(9-18(16)28-4)29-21(22,23)24/h6-10,14,27H,5,11H2,1-4H3/t14-/m0/s1
InChIKeyZRNUFTUQKYCICK-AWEZNQCLSA-N
XLogP5.17
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
1,1,1-Trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-pyrrolo[2,3-c]pyridin-1-ylmethylpentan-2-ol
CID 11327341
2-[1-[4-[4-(Trifluoromethyl)phenoxy]phenyl]pyrrolo[2,3-c]pyridin-3-yl]ethanol
CID 122197912
2-{1-(3,5-dimethoxybenzyl)-4-[(1-methyl-1H-indol-3-yl)methyl]-2-piperazinyl}ethanol
CID 23723658
2-(7-Methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide
CID 11175558
1-[3-Methoxy-4-(2-methyl-3-pyridinyl)phenoxy]pyrrolo[1,2-a]pyrazine
CID 118488445
14-(4,6-Dimethoxyindol-1-yl)tetradecan-2-ol
CID 24757358
1-[(2-Methoxyphenyl)methyl]-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)piperidin-4-ol
CID 92425332
6-[(2-Butan-2-yloxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
CID 155539032
6-[2-(2-Ethoxyphenyl)ethyl]pyrrolo[3,4-b]pyridin-5-ol
CID 155568286
Antiproliferative agent-37
CID 169450649

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butan-1-ol?
The IUPAC name of (2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butan-1-ol (CID 58702808) is (2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butan-1-ol.
What is the SMILES notation for (2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butan-1-ol?
The canonical SMILES for (2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butan-1-ol is CC[C@@H](CO)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc21.
What is the InChIKey of (2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butan-1-ol?
The InChIKey is ZRNUFTUQKYCICK-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-5-14(11-27)26-10-13(3)20-17(26)8-12(2)19(25-20)16-7-6-15(9-18(16)28-4)29-21(22,23)24/h6-10,14,27H,5,11H2,1-4H3/t14-/m0/s1.
What are the key properties of (2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butan-1-ol?
(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butan-1-ol has a molecular weight of 408.42 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butan-1-ol is sourced from PubChem (CID 58702808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).