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

C23H21FN4O3S — CID 59238818

IUPAC4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexan-1-one
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4(F)CCC(=O)CC4)cc23)cn1
InChIInChI=1S/C23H21FN4O3S/c1-27-14-16(12-26-27)21-15-28(32(30,31)19-5-3-2-4-6-19)22-20(21)11-17(13-25-22)23(24)9-7-18(29)8-10-23/h2-6,11-15H,7-10H2,1H3
InChIKeyCQRAXLIJANUURM-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.98
Rot. Bonds4

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

4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexan-1-one (PubChem CID 59238818) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexan-1-one.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexan-1-one
PubChem CID59238818
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC Name4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexan-1-one
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4(F)CCC(=O)CC4)cc23)cn1
InChIInChI=1S/C23H21FN4O3S/c1-27-14-16(12-26-27)21-15-28(32(30,31)19-5-3-2-4-6-19)22-20(21)11-17(13-25-22)23(24)9-7-18(29)8-10-23/h2-6,11-15H,7-10H2,1H3
InChIKeyCQRAXLIJANUURM-UHFFFAOYSA-N
XLogP3.98
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexan-1-one?
The IUPAC name of 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexan-1-one (CID 59238818) is 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexan-1-one.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexan-1-one?
The canonical SMILES for 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexan-1-one is Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4(F)CCC(=O)CC4)cc23)cn1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexan-1-one?
The InChIKey is CQRAXLIJANUURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-27-14-16(12-26-27)21-15-28(32(30,31)19-5-3-2-4-6-19)22-20(21)11-17(13-25-22)23(24)9-7-18(29)8-10-23/h2-6,11-15H,7-10H2,1H3.
What are the key properties of 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexan-1-one?
4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexan-1-one has a molecular weight of 452.51 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexan-1-one is sourced from PubChem (CID 59238818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).