(2R)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;(2S)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;methane

C40H52F2N6O2 — CID 158234871

IUPAC(2R)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;(2S)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;methane
SMILESC.C.CC[C@@H](O)Cn1ccc2c(Nc3c(C)cc(F)cc3C)nccc21.CC[C@H](O)Cn1ccc2c(Nc3c(C)cc(F)cc3C)nccc21
InChIInChI=1S/2C19H22FN3O.2CH4/c2*1-4-15(24)11-23-8-6-16-17(23)5-7-21-19(16)22-18-12(2)9-14(20)10-13(18)3;;/h2*5-10,15,24H,4,11H2,1-3H3,(H,21,22);2*1H4/t2*15-;;/m10../s1
InChIKeyGEVKIQGTLUXYPS-XRWJVORGSA-N
MW686.89 g/mol
LogP9.89
Rot. Bonds10

About (2R)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;(2S)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;methane

(2R)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;(2S)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;methane (PubChem CID 158234871) has the molecular formula C40H52F2N6O2 and a molecular weight of 686.89 g/mol. Its IUPAC name is (2R)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;(2S)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;methane.

Molecular Properties

Compound Name(2R)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;(2S)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;methane
PubChem CID158234871
Molecular FormulaC40H52F2N6O2
Molecular Weight686.89 g/mol
Exact Mass686.41
IUPAC Name(2R)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;(2S)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;methane
SMILESC.C.CC[C@@H](O)Cn1ccc2c(Nc3c(C)cc(F)cc3C)nccc21.CC[C@H](O)Cn1ccc2c(Nc3c(C)cc(F)cc3C)nccc21
InChIInChI=1S/2C19H22FN3O.2CH4/c2*1-4-15(24)11-23-8-6-16-17(23)5-7-21-19(16)22-18-12(2)9-14(20)10-13(18)3;;/h2*5-10,15,24H,4,11H2,1-3H3,(H,21,22);2*1H4/t2*15-;;/m10../s1
InChIKeyGEVKIQGTLUXYPS-XRWJVORGSA-N
XLogP9.89
TPSA100.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.89
LogP ≤ 59.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;(2S)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;methane with MolForge

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Related Compounds

(2R)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol
CID 146288476
3-chloro-4-[[1-[(2R)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;3-chloro-4-[[1-[(2S)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;methane
CID 158948723
N-(2,4-dimethyl-3-pyridinyl)-1-(2-fluorobutyl)pyrrolo[3,2-c]pyridin-4-amine
CID 162464315
2-[4-(2,4-difluoro-6-methylanilino)pyrrolo[3,2-c]pyridin-1-yl]-N-methylacetamide
CID 153376780
N-(2,4-dimethyl-3-pyridinyl)-1-(2-methylbutyl)pyrrolo[3,2-c]pyridin-4-amine
CID 146288653
2-[4-[4-fluoro-2-methyl-6-(trifluoromethyl)anilino]pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide
CID 146283885
4-[(1-butylpyrrolo[3,2-c]pyridin-4-yl)amino]-N,3,5-trimethylbenzamide
CID 146288647
N-(2,6-dichlorophenyl)-1-(2-methylbutyl)pyrrolo[3,2-c]pyridin-4-amine
CID 146288432
cobalt;[1-hydroxy-2-[4-[[2-(2-hydroxypropan-2-yl)-4-methyl-3-pyridinyl]amino]pyrrolo[3,2-c]pyridin-1-yl]ethyl]-methylazanide
CID 153376810
1-(2,2-difluoropropyl)-N-(2,4,6-trimethyl-3-pyridinyl)pyrrolo[3,2-c]pyridin-4-amine
CID 162002734
N-(3,5-dimethyl-4-pyridinyl)-1-(3-methylbutyl)pyrrolo[3,2-c]pyridin-4-amine;ethane
CID 153376876
N-(2,6-dichloro-4-fluorophenyl)-1-[(1-methylimidazol-4-yl)methyl]pyrrolo[3,2-c]pyridin-4-amine
CID 146288302

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;(2S)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;methane?
The IUPAC name of (2R)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;(2S)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;methane (CID 158234871) is (2R)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;(2S)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;methane.
What is the SMILES notation for (2R)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;(2S)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;methane?
The canonical SMILES for (2R)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;(2S)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;methane is C.C.CC[C@@H](O)Cn1ccc2c(Nc3c(C)cc(F)cc3C)nccc21.CC[C@H](O)Cn1ccc2c(Nc3c(C)cc(F)cc3C)nccc21.
What is the InChIKey of (2R)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;(2S)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;methane?
The InChIKey is GEVKIQGTLUXYPS-XRWJVORGSA-N. The full InChI is InChI=1S/2C19H22FN3O.2CH4/c2*1-4-15(24)11-23-8-6-16-17(23)5-7-21-19(16)22-18-12(2)9-14(20)10-13(18)3;;/h2*5-10,15,24H,4,11H2,1-3H3,(H,21,22);2*1H4/t2*15-;;/m10../s1.
What are the key properties of (2R)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;(2S)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;methane?
(2R)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;(2S)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;methane has a molecular weight of 686.89 g/mol, XLogP of 9.89, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;(2S)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;methane is sourced from PubChem (CID 158234871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).