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

C26H25FN6O2S — CID 85472204

IUPAC1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole
SMILESCS(=O)(=O)N1CCC(c2cc3c(-c4ccc5ncn(Cc6cncc(F)c6)c5c4)ccnc3[nH]2)CC1
InChIInChI=1S/C26H25FN6O2S/c1-36(34,35)33-8-5-18(6-9-33)24-12-22-21(4-7-29-26(22)31-24)19-2-3-23-25(11-19)32(16-30-23)15-17-10-20(27)14-28-13-17/h2-4,7,10-14,16,18H,5-6,8-9,15H2,1H3,(H,29,31)
InChIKeyXNCXQQDSOOROJY-UHFFFAOYSA-N
MW504.59 g/mol
LogP4.30
Rot. Bonds5

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

1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole (PubChem CID 85472204) has the molecular formula C26H25FN6O2S and a molecular weight of 504.59 g/mol. Its IUPAC name is 1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole.

Molecular Properties

Compound Name1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole
PubChem CID85472204
Molecular FormulaC26H25FN6O2S
Molecular Weight504.59 g/mol
Exact Mass504.17
IUPAC Name1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole
SMILESCS(=O)(=O)N1CCC(c2cc3c(-c4ccc5ncn(Cc6cncc(F)c6)c5c4)ccnc3[nH]2)CC1
InChIInChI=1S/C26H25FN6O2S/c1-36(34,35)33-8-5-18(6-9-33)24-12-22-21(4-7-29-26(22)31-24)19-2-3-23-25(11-19)32(16-30-23)15-17-10-20(27)14-28-13-17/h2-4,7,10-14,16,18H,5-6,8-9,15H2,1H3,(H,29,31)
InChIKeyXNCXQQDSOOROJY-UHFFFAOYSA-N
XLogP4.30
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole?
The IUPAC name of 1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole (CID 85472204) is 1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole.
What is the SMILES notation for 1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole?
The canonical SMILES for 1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole is CS(=O)(=O)N1CCC(c2cc3c(-c4ccc5ncn(Cc6cncc(F)c6)c5c4)ccnc3[nH]2)CC1.
What is the InChIKey of 1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole?
The InChIKey is XNCXQQDSOOROJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2S/c1-36(34,35)33-8-5-18(6-9-33)24-12-22-21(4-7-29-26(22)31-24)19-2-3-23-25(11-19)32(16-30-23)15-17-10-20(27)14-28-13-17/h2-4,7,10-14,16,18H,5-6,8-9,15H2,1H3,(H,29,31).
What are the key properties of 1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole?
1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole has a molecular weight of 504.59 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole is sourced from PubChem (CID 85472204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).