4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzenesulfonamide

C26H28FN5O2S — CID 90420112

IUPAC4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzenesulfonamide
SMILESCN1CCC(c2cc3c(-c4cc(NCc5ccc(S(N)(=O)=O)cc5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C26H28FN5O2S/c1-32-12-9-18(10-13-32)25-15-23-21(8-11-29-26(23)31-25)22-14-19(4-7-24(22)27)30-16-17-2-5-20(6-3-17)35(28,33)34/h2-8,11,14-15,18,30H,9-10,12-13,16H2,1H3,(H,29,31)(H2,28,33,34)
InChIKeyWRMMFMUOYQCPRP-UHFFFAOYSA-N
MW493.61 g/mol
LogP4.44
Rot. Bonds6

About 4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzenesulfonamide

4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzenesulfonamide (PubChem CID 90420112) has the molecular formula C26H28FN5O2S and a molecular weight of 493.61 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzenesulfonamide
PubChem CID90420112
Molecular FormulaC26H28FN5O2S
Molecular Weight493.61 g/mol
Exact Mass493.19
IUPAC Name4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzenesulfonamide
SMILESCN1CCC(c2cc3c(-c4cc(NCc5ccc(S(N)(=O)=O)cc5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C26H28FN5O2S/c1-32-12-9-18(10-13-32)25-15-23-21(8-11-29-26(23)31-25)22-14-19(4-7-24(22)27)30-16-17-2-5-20(6-3-17)35(28,33)34/h2-8,11,14-15,18,30H,9-10,12-13,16H2,1H3,(H,29,31)(H2,28,33,34)
InChIKeyWRMMFMUOYQCPRP-UHFFFAOYSA-N
XLogP4.44
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzenesulfonamide (CID 90420112) is 4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzenesulfonamide is CN1CCC(c2cc3c(-c4cc(NCc5ccc(S(N)(=O)=O)cc5)ccc4F)ccnc3[nH]2)CC1.
What is the InChIKey of 4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzenesulfonamide?
The InChIKey is WRMMFMUOYQCPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2S/c1-32-12-9-18(10-13-32)25-15-23-21(8-11-29-26(23)31-25)22-14-19(4-7-24(22)27)30-16-17-2-5-20(6-3-17)35(28,33)34/h2-8,11,14-15,18,30H,9-10,12-13,16H2,1H3,(H,29,31)(H2,28,33,34).
What are the key properties of 4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzenesulfonamide?
4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzenesulfonamide has a molecular weight of 493.61 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzenesulfonamide is sourced from PubChem (CID 90420112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).