[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol

C24H21FN4O4 — CID 59803860

IUPAC[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
SMILESCOc1cnc2[nH]cc(C(O)c3cc(OC)c(OCc4nc5ccccc5[nH]4)cc3F)c2c1
InChIInChI=1S/C24H21FN4O4/c1-31-13-7-14-16(11-27-24(14)26-10-13)23(30)15-8-20(32-2)21(9-17(15)25)33-12-22-28-18-5-3-4-6-19(18)29-22/h3-11,23,30H,12H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyAVHPPPUQSIYXHI-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.26
Rot. Bonds7

About [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol

[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol (PubChem CID 59803860) has the molecular formula C24H21FN4O4 and a molecular weight of 448.45 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
PubChem CID59803860
Molecular FormulaC24H21FN4O4
Molecular Weight448.45 g/mol
Exact Mass448.15
IUPAC Name[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
SMILESCOc1cnc2[nH]cc(C(O)c3cc(OC)c(OCc4nc5ccccc5[nH]4)cc3F)c2c1
InChIInChI=1S/C24H21FN4O4/c1-31-13-7-14-16(11-27-24(14)26-10-13)23(30)15-8-20(32-2)21(9-17(15)25)33-12-22-28-18-5-3-4-6-19(18)29-22/h3-11,23,30H,12H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyAVHPPPUQSIYXHI-UHFFFAOYSA-N
XLogP4.26
TPSA105.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
The IUPAC name of [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol (CID 59803860) is [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol.
What is the SMILES notation for [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
The canonical SMILES for [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol is COc1cnc2[nH]cc(C(O)c3cc(OC)c(OCc4nc5ccccc5[nH]4)cc3F)c2c1.
What is the InChIKey of [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
The InChIKey is AVHPPPUQSIYXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O4/c1-31-13-7-14-16(11-27-24(14)26-10-13)23(30)15-8-20(32-2)21(9-17(15)25)33-12-22-28-18-5-3-4-6-19(18)29-22/h3-11,23,30H,12H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol has a molecular weight of 448.45 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol is sourced from PubChem (CID 59803860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).