3-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile

C24H16FN5O2S — CID 174832837

IUPAC3-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile
SMILESCn1cc(-c2cnc3c(c2)c(-c2cccc(C#N)c2F)cn3S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C24H16FN5O2S/c1-29-14-18(13-28-29)17-10-21-22(20-9-5-6-16(11-26)23(20)25)15-30(24(21)27-12-17)33(31,32)19-7-3-2-4-8-19/h2-10,12-15H,1H3
InChIKeyVLUTVJPMUDGMEK-UHFFFAOYSA-N
MW457.49 g/mol
LogP4.35
Rot. Bonds4

About 3-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile

3-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile (PubChem CID 174832837) has the molecular formula C24H16FN5O2S and a molecular weight of 457.49 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile
PubChem CID174832837
Molecular FormulaC24H16FN5O2S
Molecular Weight457.49 g/mol
Exact Mass457.10
IUPAC Name3-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile
SMILESCn1cc(-c2cnc3c(c2)c(-c2cccc(C#N)c2F)cn3S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C24H16FN5O2S/c1-29-14-18(13-28-29)17-10-21-22(20-9-5-6-16(11-26)23(20)25)15-30(24(21)27-12-17)33(31,32)19-7-3-2-4-8-19/h2-10,12-15H,1H3
InChIKeyVLUTVJPMUDGMEK-UHFFFAOYSA-N
XLogP4.35
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 3-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile (CID 174832837) is 3-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile is Cn1cc(-c2cnc3c(c2)c(-c2cccc(C#N)c2F)cn3S(=O)(=O)c2ccccc2)cn1.
What is the InChIKey of 3-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile?
The InChIKey is VLUTVJPMUDGMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN5O2S/c1-29-14-18(13-28-29)17-10-21-22(20-9-5-6-16(11-26)23(20)25)15-30(24(21)27-12-17)33(31,32)19-7-3-2-4-8-19/h2-10,12-15H,1H3.
What are the key properties of 3-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile?
3-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile has a molecular weight of 457.49 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 174832837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).