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

C27H26FN5O2S — CID 90408076

IUPAC1-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole
SMILESCS(=O)(=O)N1CCC(c2cc3c(-c4ccc5ncn(Cc6cccc(F)c6)c5c4)ccnc3[nH]2)CC1
InChIInChI=1S/C27H26FN5O2S/c1-36(34,35)33-11-8-19(9-12-33)25-15-23-22(7-10-29-27(23)31-25)20-5-6-24-26(14-20)32(17-30-24)16-18-3-2-4-21(28)13-18/h2-7,10,13-15,17,19H,8-9,11-12,16H2,1H3,(H,29,31)
InChIKeyDYLDFCQAQHTFBC-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.91
Rot. Bonds5

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

1-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole (PubChem CID 90408076) has the molecular formula C27H26FN5O2S and a molecular weight of 503.60 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole
PubChem CID90408076
Molecular FormulaC27H26FN5O2S
Molecular Weight503.60 g/mol
Exact Mass503.18
IUPAC Name1-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole
SMILESCS(=O)(=O)N1CCC(c2cc3c(-c4ccc5ncn(Cc6cccc(F)c6)c5c4)ccnc3[nH]2)CC1
InChIInChI=1S/C27H26FN5O2S/c1-36(34,35)33-11-8-19(9-12-33)25-15-23-22(7-10-29-27(23)31-25)20-5-6-24-26(14-20)32(17-30-24)16-18-3-2-4-21(28)13-18/h2-7,10,13-15,17,19H,8-9,11-12,16H2,1H3,(H,29,31)
InChIKeyDYLDFCQAQHTFBC-UHFFFAOYSA-N
XLogP4.91
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole (CID 90408076) is 1-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole is CS(=O)(=O)N1CCC(c2cc3c(-c4ccc5ncn(Cc6cccc(F)c6)c5c4)ccnc3[nH]2)CC1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole?
The InChIKey is DYLDFCQAQHTFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2S/c1-36(34,35)33-11-8-19(9-12-33)25-15-23-22(7-10-29-27(23)31-25)20-5-6-24-26(14-20)32(17-30-24)16-18-3-2-4-21(28)13-18/h2-7,10,13-15,17,19H,8-9,11-12,16H2,1H3,(H,29,31).
What are the key properties of 1-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole?
1-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole has a molecular weight of 503.60 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzimidazole is sourced from PubChem (CID 90408076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).