4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)aniline

C25H26FN5O2S — CID 90419803

IUPAC4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)aniline
SMILESCS(=O)(=O)N1CCC(c2cc3c(-c4cc(NCc5cccnc5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C25H26FN5O2S/c1-34(32,33)31-11-7-18(8-12-31)24-14-22-20(6-10-28-25(22)30-24)21-13-19(4-5-23(21)26)29-16-17-3-2-9-27-15-17/h2-6,9-10,13-15,18,29H,7-8,11-12,16H2,1H3,(H,28,30)
InChIKeyRNKHENPQQHLSOV-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.52
Rot. Bonds6

About 4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)aniline

4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)aniline (PubChem CID 90419803) has the molecular formula C25H26FN5O2S and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)aniline
PubChem CID90419803
Molecular FormulaC25H26FN5O2S
Molecular Weight479.58 g/mol
Exact Mass479.18
IUPAC Name4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)aniline
SMILESCS(=O)(=O)N1CCC(c2cc3c(-c4cc(NCc5cccnc5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C25H26FN5O2S/c1-34(32,33)31-11-7-18(8-12-31)24-14-22-20(6-10-28-25(22)30-24)21-13-19(4-5-23(21)26)29-16-17-3-2-9-27-15-17/h2-6,9-10,13-15,18,29H,7-8,11-12,16H2,1H3,(H,28,30)
InChIKeyRNKHENPQQHLSOV-UHFFFAOYSA-N
XLogP4.52
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)aniline (CID 90419803) is 4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)aniline is CS(=O)(=O)N1CCC(c2cc3c(-c4cc(NCc5cccnc5)ccc4F)ccnc3[nH]2)CC1.
What is the InChIKey of 4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is RNKHENPQQHLSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2S/c1-34(32,33)31-11-7-18(8-12-31)24-14-22-20(6-10-28-25(22)30-24)21-13-19(4-5-23(21)26)29-16-17-3-2-9-27-15-17/h2-6,9-10,13-15,18,29H,7-8,11-12,16H2,1H3,(H,28,30).
What are the key properties of 4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)aniline?
4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 479.58 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 90419803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).