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

C23H16ClFN4O3 — CID 24957001

IUPAC[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCOc1cc(C(=O)c2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C23H16ClFN4O3/c1-31-19-7-14(22(30)15-10-27-23-13(15)6-12(24)9-26-23)16(25)8-20(19)32-11-21-28-17-4-2-3-5-18(17)29-21/h2-10H,11H2,1H3,(H,26,27)(H,28,29)
InChIKeyIPGHVPORHLLCMK-UHFFFAOYSA-N
MW450.86 g/mol
LogP5.05
Rot. Bonds6

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

[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 24957001) has the molecular formula C23H16ClFN4O3 and a molecular weight of 450.86 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID24957001
Molecular FormulaC23H16ClFN4O3
Molecular Weight450.86 g/mol
Exact Mass450.09
IUPAC Name[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCOc1cc(C(=O)c2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C23H16ClFN4O3/c1-31-19-7-14(22(30)15-10-27-23-13(15)6-12(24)9-26-23)16(25)8-20(19)32-11-21-28-17-4-2-3-5-18(17)29-21/h2-10H,11H2,1H3,(H,26,27)(H,28,29)
InChIKeyIPGHVPORHLLCMK-UHFFFAOYSA-N
XLogP5.05
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.86
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 24957001) is [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is COc1cc(C(=O)c2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2ccccc2[nH]1.
What is the InChIKey of [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is IPGHVPORHLLCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN4O3/c1-31-19-7-14(22(30)15-10-27-23-13(15)6-12(24)9-26-23)16(25)8-20(19)32-11-21-28-17-4-2-3-5-18(17)29-21/h2-10H,11H2,1H3,(H,26,27)(H,28,29).
What are the key properties of [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 450.86 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 24957001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).