5-chloro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine

C21H18ClFN4O — CID 58442210

IUPAC5-chloro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(CCc2ccc(Cc3c[nH]c4ncc(Cl)cc34)c(F)n2)cn1
InChIInChI=1S/C21H18ClFN4O/c1-28-19-7-3-13(10-24-19)2-5-17-6-4-14(20(23)27-17)8-15-11-25-21-18(15)9-16(22)12-26-21/h3-4,6-7,9-12H,2,5,8H2,1H3,(H,25,26)
InChIKeyJPVWLPUVQLYTIJ-UHFFFAOYSA-N
MW396.85 g/mol
LogP4.53
Rot. Bonds6

About 5-chloro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine

5-chloro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58442210) has the molecular formula C21H18ClFN4O and a molecular weight of 396.85 g/mol. Its IUPAC name is 5-chloro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-chloro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID58442210
Molecular FormulaC21H18ClFN4O
Molecular Weight396.85 g/mol
Exact Mass396.12
IUPAC Name5-chloro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(CCc2ccc(Cc3c[nH]c4ncc(Cl)cc34)c(F)n2)cn1
InChIInChI=1S/C21H18ClFN4O/c1-28-19-7-3-13(10-24-19)2-5-17-6-4-14(20(23)27-17)8-15-11-25-21-18(15)9-16(22)12-26-21/h3-4,6-7,9-12H,2,5,8H2,1H3,(H,25,26)
InChIKeyJPVWLPUVQLYTIJ-UHFFFAOYSA-N
XLogP4.53
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 58259041
N-[3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide
CID 58259315
5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58442130
3-[[2-fluoro-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
CID 58259168
3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine
CID 58259158
5-chloro-3-[[2-[2-(4-methoxyphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58442231
5-chloro-3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58338437
3-[[2-chloro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
CID 58259430
5-bromo-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58259215
3-[[2-chloro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
CID 58442155
3-[[6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-2-methyl-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
CID 58259383
3-[[2-fluoro-6-[2-(3-methyl-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
CID 58259489

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-chloro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 58442210) is 5-chloro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-chloro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-chloro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine is COc1ccc(CCc2ccc(Cc3c[nH]c4ncc(Cl)cc34)c(F)n2)cn1.
What is the InChIKey of 5-chloro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is JPVWLPUVQLYTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O/c1-28-19-7-3-13(10-24-19)2-5-17-6-4-14(20(23)27-17)8-15-11-25-21-18(15)9-16(22)12-26-21/h3-4,6-7,9-12H,2,5,8H2,1H3,(H,25,26).
What are the key properties of 5-chloro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
5-chloro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 396.85 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58442210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).