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

C22H22ClFN4O2 — CID 54674985

IUPAC[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]methanol
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3c(C)nn(C)c3CO)cc12
InChIInChI=1S/C22H22ClFN4O2/c1-11(19-18(30-4)6-5-16(24)21(19)23)15-9-26-22-14(15)7-13(8-25-22)20-12(2)27-28(3)17(20)10-29/h5-9,11,29H,10H2,1-4H3,(H,25,26)/t11-/m0/s1
InChIKeyONWBZAWYRLQGIH-NSHDSACASA-N
MW428.90 g/mol
LogP4.72
Rot. Bonds5

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

[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]methanol (PubChem CID 54674985) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 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]-1,3-dimethylpyrazol-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]-1,3-dimethylpyrazol-5-yl]methanol
PubChem CID54674985
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC Name[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]methanol
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3c(C)nn(C)c3CO)cc12
InChIInChI=1S/C22H22ClFN4O2/c1-11(19-18(30-4)6-5-16(24)21(19)23)15-9-26-22-14(15)7-13(8-25-22)20-12(2)27-28(3)17(20)10-29/h5-9,11,29H,10H2,1-4H3,(H,25,26)/t11-/m0/s1
InChIKeyONWBZAWYRLQGIH-NSHDSACASA-N
XLogP4.72
TPSA75.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.72
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]-1,3-dimethylpyrazol-5-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-(2-chloro-3-fluoro-6-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CID 89914626
2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]ethanol
CID 90412225
US9796708, Example 788
CID 90419518
US9796708, Example 394
CID 90419863
US9796708, Example 869
CID 90419945
US9796708, Example 785
CID 90420660
3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-3-ol
CID 90420697
2-(4-(3-(1-(4-Amino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-5-chloro-2-methoxy-6-methylphenyl)-1H-pyrazol-1-yl)ethanol
CID 71510767
US9707233, 20 (1st peak)
CID 130253866
US9707233, 20 (2nd peak)
CID 134823401
10-(2-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 22177745
3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 24956295

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]-1,3-dimethylpyrazol-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]-1,3-dimethylpyrazol-5-yl]methanol (CID 54674985) is [4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dimethylpyrazol-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]-1,3-dimethylpyrazol-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]-1,3-dimethylpyrazol-5-yl]methanol is COc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3c(C)nn(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]-1,3-dimethylpyrazol-5-yl]methanol?
The InChIKey is ONWBZAWYRLQGIH-NSHDSACASA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c1-11(19-18(30-4)6-5-16(24)21(19)23)15-9-26-22-14(15)7-13(8-25-22)20-12(2)27-28(3)17(20)10-29/h5-9,11,29H,10H2,1-4H3,(H,25,26)/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]-1,3-dimethylpyrazol-5-yl]methanol?
[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]methanol has a molecular weight of 428.90 g/mol, XLogP of 4.72, 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]-1,3-dimethylpyrazol-5-yl]methanol is sourced from PubChem (CID 54674985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).