(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-5-methoxy-4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methanol

C24H20ClFN4O3 — CID 59803813

IUPAC(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-5-methoxy-4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methanol
SMILESCOc1cc(C(O)c2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2ccccc2n1C
InChIInChI=1S/C24H20ClFN4O3/c1-30-19-6-4-3-5-18(19)29-22(30)12-33-21-9-17(26)15(8-20(21)32-2)23(31)16-11-28-24-14(16)7-13(25)10-27-24/h3-11,23,31H,12H2,1-2H3,(H,27,28)
InChIKeyOPOKATCUZGRZCB-UHFFFAOYSA-N
MW466.90 g/mol
LogP4.91
Rot. Bonds6

About (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-5-methoxy-4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methanol

(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-5-methoxy-4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methanol (PubChem CID 59803813) has the molecular formula C24H20ClFN4O3 and a molecular weight of 466.90 g/mol. Its IUPAC name is (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-5-methoxy-4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methanol.

Molecular Properties

Compound Name(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-5-methoxy-4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methanol
PubChem CID59803813
Molecular FormulaC24H20ClFN4O3
Molecular Weight466.90 g/mol
Exact Mass466.12
IUPAC Name(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-5-methoxy-4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methanol
SMILESCOc1cc(C(O)c2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2ccccc2n1C
InChIInChI=1S/C24H20ClFN4O3/c1-30-19-6-4-3-5-18(19)29-22(30)12-33-21-9-17(26)15(8-20(21)32-2)23(31)16-11-28-24-14(16)7-13(25)10-27-24/h3-11,23,31H,12H2,1-2H3,(H,27,28)
InChIKeyOPOKATCUZGRZCB-UHFFFAOYSA-N
XLogP4.91
TPSA85.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.90
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118424652
3-(6-fluoro-1H-1,3-benzodiazol-2-yl)-5-(3-methoxy-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)pyrazin-2-amine
CID 25166183
6-chloro-2-[3-[(2-fluorophenyl)methoxy]-5-[(1-methylimidazol-2-yl)methoxy]phenyl]-1H-imidazo[4,5-b]pyridine
CID 16062949
3-[2-[3-[(2-fluorophenyl)methoxy]-5-[(1-methylimidazol-2-yl)methoxy]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]propan-1-ol
CID 16062950
6-chloro-2-[3-[(2-fluorophenyl)methoxy]-5-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-1H-imidazo[4,5-b]pyridine
CID 16063080
5-chloro-2-[5-fluoro-2-methoxy-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-phenoxymethyl]-1H-benzoimidazole
CID 24951646
2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-methoxy-1H-benzimidazole
CID 24951647
2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-fluoro-1H-benzimidazole
CID 24951648
3-[[4-[2-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine
CID 24951649
3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine
CID 24951650
2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 24952006
2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1-ethylbenzimidazole
CID 24952007

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-5-methoxy-4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methanol?
The IUPAC name of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-5-methoxy-4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methanol (CID 59803813) is (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-5-methoxy-4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methanol.
What is the SMILES notation for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-5-methoxy-4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methanol?
The canonical SMILES for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-5-methoxy-4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methanol is COc1cc(C(O)c2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2ccccc2n1C.
What is the InChIKey of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-5-methoxy-4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methanol?
The InChIKey is OPOKATCUZGRZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O3/c1-30-19-6-4-3-5-18(19)29-22(30)12-33-21-9-17(26)15(8-20(21)32-2)23(31)16-11-28-24-14(16)7-13(25)10-27-24/h3-11,23,31H,12H2,1-2H3,(H,27,28).
What are the key properties of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-5-methoxy-4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methanol?
(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-5-methoxy-4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methanol has a molecular weight of 466.90 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-5-methoxy-4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methanol is sourced from PubChem (CID 59803813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).