2-[[5-chloro-2-fluoro-4-[(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole

C23H20ClFN4O2 — CID 70809232

IUPAC2-[[5-chloro-2-fluoro-4-[(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole
SMILESCOc1cnc2c(c1)C(Cc1cc(F)c(OCc3nc4ccccc4[nH]3)cc1Cl)CN2
InChIInChI=1S/C23H20ClFN4O2/c1-30-15-8-16-14(10-26-23(16)27-11-15)6-13-7-18(25)21(9-17(13)24)31-12-22-28-19-4-2-3-5-20(19)29-22/h2-5,7-9,11,14H,6,10,12H2,1H3,(H,26,27)(H,28,29)
InChIKeyJGXPSSFUQICWCR-UHFFFAOYSA-N
MW438.89 g/mol
LogP5.09
Rot. Bonds6

About 2-[[5-chloro-2-fluoro-4-[(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole

2-[[5-chloro-2-fluoro-4-[(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole (PubChem CID 70809232) has the molecular formula C23H20ClFN4O2 and a molecular weight of 438.89 g/mol. Its IUPAC name is 2-[[5-chloro-2-fluoro-4-[(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[5-chloro-2-fluoro-4-[(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole
PubChem CID70809232
Molecular FormulaC23H20ClFN4O2
Molecular Weight438.89 g/mol
Exact Mass438.13
IUPAC Name2-[[5-chloro-2-fluoro-4-[(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole
SMILESCOc1cnc2c(c1)C(Cc1cc(F)c(OCc3nc4ccccc4[nH]3)cc1Cl)CN2
InChIInChI=1S/C23H20ClFN4O2/c1-30-15-8-16-14(10-26-23(16)27-11-15)6-13-7-18(25)21(9-17(13)24)31-12-22-28-19-4-2-3-5-20(19)29-22/h2-5,7-9,11,14H,6,10,12H2,1H3,(H,26,27)(H,28,29)
InChIKeyJGXPSSFUQICWCR-UHFFFAOYSA-N
XLogP5.09
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.89
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-fluoro-4-[(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole?
The IUPAC name of 2-[[5-chloro-2-fluoro-4-[(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole (CID 70809232) is 2-[[5-chloro-2-fluoro-4-[(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[5-chloro-2-fluoro-4-[(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole?
The canonical SMILES for 2-[[5-chloro-2-fluoro-4-[(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole is COc1cnc2c(c1)C(Cc1cc(F)c(OCc3nc4ccccc4[nH]3)cc1Cl)CN2.
What is the InChIKey of 2-[[5-chloro-2-fluoro-4-[(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole?
The InChIKey is JGXPSSFUQICWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O2/c1-30-15-8-16-14(10-26-23(16)27-11-15)6-13-7-18(25)21(9-17(13)24)31-12-22-28-19-4-2-3-5-20(19)29-22/h2-5,7-9,11,14H,6,10,12H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-[[5-chloro-2-fluoro-4-[(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole?
2-[[5-chloro-2-fluoro-4-[(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole has a molecular weight of 438.89 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-fluoro-4-[(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole is sourced from PubChem (CID 70809232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).