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

C27H28FN5O3S — CID 90420306

IUPAC4-[[4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide
SMILESCS(=O)(=O)N1CCC(c2cc3c(-c4cc(NCc5ccc(C(N)=O)cc5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C27H28FN5O3S/c1-37(35,36)33-12-9-18(10-13-33)25-15-23-21(8-11-30-27(23)32-25)22-14-20(6-7-24(22)28)31-16-17-2-4-19(5-3-17)26(29)34/h2-8,11,14-15,18,31H,9-10,12-13,16H2,1H3,(H2,29,34)(H,30,32)
InChIKeyVBYPYEUEKWWPKI-UHFFFAOYSA-N
MW521.62 g/mol
LogP4.22
Rot. Bonds7

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

4-[[4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide (PubChem CID 90420306) has the molecular formula C27H28FN5O3S and a molecular weight of 521.62 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide
PubChem CID90420306
Molecular FormulaC27H28FN5O3S
Molecular Weight521.62 g/mol
Exact Mass521.19
IUPAC Name4-[[4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide
SMILESCS(=O)(=O)N1CCC(c2cc3c(-c4cc(NCc5ccc(C(N)=O)cc5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C27H28FN5O3S/c1-37(35,36)33-12-9-18(10-13-33)25-15-23-21(8-11-30-27(23)32-25)22-14-20(6-7-24(22)28)31-16-17-2-4-19(5-3-17)26(29)34/h2-8,11,14-15,18,31H,9-10,12-13,16H2,1H3,(H2,29,34)(H,30,32)
InChIKeyVBYPYEUEKWWPKI-UHFFFAOYSA-N
XLogP4.22
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.22
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-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide?
The IUPAC name of 4-[[4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide (CID 90420306) is 4-[[4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide.
What is the SMILES notation for 4-[[4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide?
The canonical SMILES for 4-[[4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide is CS(=O)(=O)N1CCC(c2cc3c(-c4cc(NCc5ccc(C(N)=O)cc5)ccc4F)ccnc3[nH]2)CC1.
What is the InChIKey of 4-[[4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide?
The InChIKey is VBYPYEUEKWWPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3S/c1-37(35,36)33-12-9-18(10-13-33)25-15-23-21(8-11-30-27(23)32-25)22-14-20(6-7-24(22)28)31-16-17-2-4-19(5-3-17)26(29)34/h2-8,11,14-15,18,31H,9-10,12-13,16H2,1H3,(H2,29,34)(H,30,32).
What are the key properties of 4-[[4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide?
4-[[4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide has a molecular weight of 521.62 g/mol, XLogP of 4.22, 7 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-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide is sourced from PubChem (CID 90420306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).