4-fluoro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide

C21H22FN7O2S — CID 90114679

IUPAC4-fluoro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
SMILESCn1cc(-c2cc3c(N4CCC(NS(=O)(=O)c5ccc(F)cc5)CC4)ncnc3[nH]2)cn1
InChIInChI=1S/C21H22FN7O2S/c1-28-12-14(11-25-28)19-10-18-20(26-19)23-13-24-21(18)29-8-6-16(7-9-29)27-32(30,31)17-4-2-15(22)3-5-17/h2-5,10-13,16,27H,6-9H2,1H3,(H,23,24,26)
InChIKeyGRPJHBCXINKHCY-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.44
Rot. Bonds5

About 4-fluoro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide

4-fluoro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide (PubChem CID 90114679) has the molecular formula C21H22FN7O2S and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-fluoro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
PubChem CID90114679
Molecular FormulaC21H22FN7O2S
Molecular Weight455.52 g/mol
Exact Mass455.15
IUPAC Name4-fluoro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
SMILESCn1cc(-c2cc3c(N4CCC(NS(=O)(=O)c5ccc(F)cc5)CC4)ncnc3[nH]2)cn1
InChIInChI=1S/C21H22FN7O2S/c1-28-12-14(11-25-28)19-10-18-20(26-19)23-13-24-21(18)29-8-6-16(7-9-29)27-32(30,31)17-4-2-15(22)3-5-17/h2-5,10-13,16,27H,6-9H2,1H3,(H,23,24,26)
InChIKeyGRPJHBCXINKHCY-UHFFFAOYSA-N
XLogP2.44
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide (CID 90114679) is 4-fluoro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide is Cn1cc(-c2cc3c(N4CCC(NS(=O)(=O)c5ccc(F)cc5)CC4)ncnc3[nH]2)cn1.
What is the InChIKey of 4-fluoro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is GRPJHBCXINKHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2S/c1-28-12-14(11-25-28)19-10-18-20(26-19)23-13-24-21(18)29-8-6-16(7-9-29)27-32(30,31)17-4-2-15(22)3-5-17/h2-5,10-13,16,27H,6-9H2,1H3,(H,23,24,26).
What are the key properties of 4-fluoro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
4-fluoro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 455.52 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 90114679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).