2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-fluoro-1H-benzimidazole

C23H17ClF2N4O2 — CID 24951648

IUPAC2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-fluoro-1H-benzimidazole
SMILESCOc1cc(Cc2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C23H17ClF2N4O2/c1-31-20-5-12(4-13-9-27-23-16(13)6-14(24)10-28-23)17(26)8-21(20)32-11-22-29-18-3-2-15(25)7-19(18)30-22/h2-3,5-10H,4,11H2,1H3,(H,27,28)(H,29,30)
InChIKeyWQKKMTCMNRJTGK-UHFFFAOYSA-N
MW454.86 g/mol
LogP5.55
Rot. Bonds6

About 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-fluoro-1H-benzimidazole

2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-fluoro-1H-benzimidazole (PubChem CID 24951648) has the molecular formula C23H17ClF2N4O2 and a molecular weight of 454.86 g/mol. Its IUPAC name is 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-fluoro-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-fluoro-1H-benzimidazole
PubChem CID24951648
Molecular FormulaC23H17ClF2N4O2
Molecular Weight454.86 g/mol
Exact Mass454.10
IUPAC Name2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-fluoro-1H-benzimidazole
SMILESCOc1cc(Cc2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C23H17ClF2N4O2/c1-31-20-5-12(4-13-9-27-23-16(13)6-14(24)10-28-23)17(26)8-21(20)32-11-22-29-18-3-2-15(25)7-19(18)30-22/h2-3,5-10H,4,11H2,1H3,(H,27,28)(H,29,30)
InChIKeyWQKKMTCMNRJTGK-UHFFFAOYSA-N
XLogP5.55
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.86
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-fluoro-1H-benzimidazole?
The IUPAC name of 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-fluoro-1H-benzimidazole (CID 24951648) is 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-fluoro-1H-benzimidazole.
What is the SMILES notation for 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-fluoro-1H-benzimidazole?
The canonical SMILES for 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-fluoro-1H-benzimidazole is COc1cc(Cc2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2ccc(F)cc2[nH]1.
What is the InChIKey of 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-fluoro-1H-benzimidazole?
The InChIKey is WQKKMTCMNRJTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N4O2/c1-31-20-5-12(4-13-9-27-23-16(13)6-14(24)10-28-23)17(26)8-21(20)32-11-22-29-18-3-2-15(25)7-19(18)30-22/h2-3,5-10H,4,11H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-fluoro-1H-benzimidazole?
2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-fluoro-1H-benzimidazole has a molecular weight of 454.86 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-fluoro-1H-benzimidazole is sourced from PubChem (CID 24951648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).