[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]methanone

C26H18ClFN4O3S — CID 130382654

IUPAC[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]methanone
SMILESO=C(c1ccc(NCc2ccccc2F)nc1)c1cn(S(=O)(=O)c2ccccc2)c2ncc(Cl)cc12
InChIInChI=1S/C26H18ClFN4O3S/c27-19-12-21-22(16-32(26(21)31-15-19)36(34,35)20-7-2-1-3-8-20)25(33)18-10-11-24(30-14-18)29-13-17-6-4-5-9-23(17)28/h1-12,14-16H,13H2,(H,29,30)
InChIKeyVHZHSJXSGRCPEA-UHFFFAOYSA-N
MW520.97 g/mol
LogP5.30
Rot. Bonds7

About [1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]methanone

[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]methanone (PubChem CID 130382654) has the molecular formula C26H18ClFN4O3S and a molecular weight of 520.97 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]methanone
PubChem CID130382654
Molecular FormulaC26H18ClFN4O3S
Molecular Weight520.97 g/mol
Exact Mass520.08
IUPAC Name[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]methanone
SMILESO=C(c1ccc(NCc2ccccc2F)nc1)c1cn(S(=O)(=O)c2ccccc2)c2ncc(Cl)cc12
InChIInChI=1S/C26H18ClFN4O3S/c27-19-12-21-22(16-32(26(21)31-15-19)36(34,35)20-7-2-1-3-8-20)25(33)18-10-11-24(30-14-18)29-13-17-6-4-5-9-23(17)28/h1-12,14-16H,13H2,(H,29,30)
InChIKeyVHZHSJXSGRCPEA-UHFFFAOYSA-N
XLogP5.30
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.97
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]methanone?
The IUPAC name of [1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]methanone (CID 130382654) is [1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]methanone.
What is the SMILES notation for [1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]methanone?
The canonical SMILES for [1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]methanone is O=C(c1ccc(NCc2ccccc2F)nc1)c1cn(S(=O)(=O)c2ccccc2)c2ncc(Cl)cc12.
What is the InChIKey of [1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]methanone?
The InChIKey is VHZHSJXSGRCPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN4O3S/c27-19-12-21-22(16-32(26(21)31-15-19)36(34,35)20-7-2-1-3-8-20)25(33)18-10-11-24(30-14-18)29-13-17-6-4-5-9-23(17)28/h1-12,14-16H,13H2,(H,29,30).
What are the key properties of [1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]methanone?
[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]methanone has a molecular weight of 520.97 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]methanone is sourced from PubChem (CID 130382654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).