1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol

C21H22ClFN2O2S — CID 138609820

IUPAC1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol
SMILESCCC(O)c1cc2nccc(-c3cc(Cl)cc(C)c3O[C@@H]3CNC[C@@H]3F)c2s1
InChIInChI=1S/C21H22ClFN2O2S/c1-3-17(26)19-8-16-21(28-19)13(4-5-25-16)14-7-12(22)6-11(2)20(14)27-18-10-24-9-15(18)23/h4-8,15,17-18,24,26H,3,9-10H2,1-2H3/t15-,17?,18+/m0/s1
InChIKeyRONPTRZNAQOLPD-DKKDMOBXSA-N
MW420.94 g/mol
LogP5.06
Rot. Bonds5

About 1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol

1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol (PubChem CID 138609820) has the molecular formula C21H22ClFN2O2S and a molecular weight of 420.94 g/mol. Its IUPAC name is 1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol.

Molecular Properties

Compound Name1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol
PubChem CID138609820
Molecular FormulaC21H22ClFN2O2S
Molecular Weight420.94 g/mol
Exact Mass420.11
IUPAC Name1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol
SMILESCCC(O)c1cc2nccc(-c3cc(Cl)cc(C)c3O[C@@H]3CNC[C@@H]3F)c2s1
InChIInChI=1S/C21H22ClFN2O2S/c1-3-17(26)19-8-16-21(28-19)13(4-5-25-16)14-7-12(22)6-11(2)20(14)27-18-10-24-9-15(18)23/h4-8,15,17-18,24,26H,3,9-10H2,1-2H3/t15-,17?,18+/m0/s1
InChIKeyRONPTRZNAQOLPD-DKKDMOBXSA-N
XLogP5.06
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propyl]pyrrolidine-2,5-dione
CID 138610206
1-[7-[2-[1-(azetidin-3-yl)ethoxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol
CID 138610577
7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridine
CID 155004889
[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]-3-fluorothieno[3,2-b]pyridin-2-yl]methanol
CID 138610473
3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione
CID 138610070
3-[[7-[5-chloro-2-[(3S,4S)-4-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 138610351
3-[[7-[5-chloro-2-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 138609882
3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 138609921
3-[[7-[2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methyl-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 138610585
1-[[7-[2-(3-azabicyclo[3.1.1]heptan-6-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 154606498
3-[[7-[5-chloro-2-[(3S,4R)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
CID 138610033
3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 138610165

Frequently Asked Questions

What is the IUPAC name of 1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol?
The IUPAC name of 1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol (CID 138609820) is 1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol.
What is the SMILES notation for 1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol?
The canonical SMILES for 1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol is CCC(O)c1cc2nccc(-c3cc(Cl)cc(C)c3O[C@@H]3CNC[C@@H]3F)c2s1.
What is the InChIKey of 1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol?
The InChIKey is RONPTRZNAQOLPD-DKKDMOBXSA-N. The full InChI is InChI=1S/C21H22ClFN2O2S/c1-3-17(26)19-8-16-21(28-19)13(4-5-25-16)14-7-12(22)6-11(2)20(14)27-18-10-24-9-15(18)23/h4-8,15,17-18,24,26H,3,9-10H2,1-2H3/t15-,17?,18+/m0/s1.
What are the key properties of 1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol?
1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol has a molecular weight of 420.94 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol is sourced from PubChem (CID 138609820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).