[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-5-yl]methanol

C21H20ClFN4O2 — CID 54674987

IUPAC[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-5-yl]methanol
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3cnn(C)c3CO)cc12
InChIInChI=1S/C21H20ClFN4O2/c1-11(19-18(29-3)5-4-16(23)20(19)22)14-8-25-21-13(14)6-12(7-24-21)15-9-26-27(2)17(15)10-28/h4-9,11,28H,10H2,1-3H3,(H,24,25)/t11-/m0/s1
InChIKeyWNKLFNYJBFGANG-NSHDSACASA-N
MW414.87 g/mol
LogP4.41
Rot. Bonds5

About [4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-5-yl]methanol

[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-5-yl]methanol (PubChem CID 54674987) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is [4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-5-yl]methanol.

Molecular Properties

Compound Name[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-5-yl]methanol
PubChem CID54674987
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Name[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-5-yl]methanol
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3cnn(C)c3CO)cc12
InChIInChI=1S/C21H20ClFN4O2/c1-11(19-18(29-3)5-4-16(23)20(19)22)14-8-25-21-13(14)6-12(7-24-21)15-9-26-27(2)17(15)10-28/h4-9,11,28H,10H2,1-3H3,(H,24,25)/t11-/m0/s1
InChIKeyWNKLFNYJBFGANG-NSHDSACASA-N
XLogP4.41
TPSA75.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-5-yl]methanol with MolForge

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Related Compounds

1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol
CID 54673248
4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 54674989
2-[[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexyl]-methylamino]acetic acid
CID 54673597
3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine
CID 46215647
4-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol
CID 71468199
(2R)-3-[4-[3-[(1S)-1-(2-chloro-6-ethoxy-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol
CID 58516035
4-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-amine
CID 71468311
methyl 2-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-2-methylpropanoate
CID 67362909
4-[4-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol;4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol
CID 158032986
(1S,2R)-1-[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 123156838
4-[1-[5-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydropyridin-2-yl]ethyl]cyclohexan-1-ol
CID 162590964
3-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxamide
CID 67364752

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-5-yl]methanol?
The IUPAC name of [4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-5-yl]methanol (CID 54674987) is [4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-5-yl]methanol.
What is the SMILES notation for [4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-5-yl]methanol?
The canonical SMILES for [4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-5-yl]methanol is COc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3cnn(C)c3CO)cc12.
What is the InChIKey of [4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-5-yl]methanol?
The InChIKey is WNKLFNYJBFGANG-NSHDSACASA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c1-11(19-18(29-3)5-4-16(23)20(19)22)14-8-25-21-13(14)6-12(7-24-21)15-9-26-27(2)17(15)10-28/h4-9,11,28H,10H2,1-3H3,(H,24,25)/t11-/m0/s1.
What are the key properties of [4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-5-yl]methanol?
[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-5-yl]methanol has a molecular weight of 414.87 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-5-yl]methanol is sourced from PubChem (CID 54674987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).