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

C26H27FN4O3S — CID 90420192

IUPAC4-[[4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]phenol
SMILESCS(=O)(=O)N1CCC(c2cc3c(-c4cc(NCc5ccc(O)cc5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C26H27FN4O3S/c1-35(33,34)31-12-9-18(10-13-31)25-15-23-21(8-11-28-26(23)30-25)22-14-19(4-7-24(22)27)29-16-17-2-5-20(32)6-3-17/h2-8,11,14-15,18,29,32H,9-10,12-13,16H2,1H3,(H,28,30)
InChIKeyJTNVFIXOBYJXBF-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.83
Rot. Bonds6

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

4-[[4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]phenol (PubChem CID 90420192) has the molecular formula C26H27FN4O3S and a molecular weight of 494.59 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]phenol.

Molecular Properties

Compound Name4-[[4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]phenol
PubChem CID90420192
Molecular FormulaC26H27FN4O3S
Molecular Weight494.59 g/mol
Exact Mass494.18
IUPAC Name4-[[4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]phenol
SMILESCS(=O)(=O)N1CCC(c2cc3c(-c4cc(NCc5ccc(O)cc5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C26H27FN4O3S/c1-35(33,34)31-12-9-18(10-13-31)25-15-23-21(8-11-28-26(23)30-25)22-14-19(4-7-24(22)27)29-16-17-2-5-20(32)6-3-17/h2-8,11,14-15,18,29,32H,9-10,12-13,16H2,1H3,(H,28,30)
InChIKeyJTNVFIXOBYJXBF-UHFFFAOYSA-N
XLogP4.83
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.83
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]phenol?
The IUPAC name of 4-[[4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]phenol (CID 90420192) is 4-[[4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]phenol.
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]phenol?
The canonical SMILES for 4-[[4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]phenol is CS(=O)(=O)N1CCC(c2cc3c(-c4cc(NCc5ccc(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]phenol?
The InChIKey is JTNVFIXOBYJXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3S/c1-35(33,34)31-12-9-18(10-13-31)25-15-23-21(8-11-28-26(23)30-25)22-14-19(4-7-24(22)27)29-16-17-2-5-20(32)6-3-17/h2-8,11,14-15,18,29,32H,9-10,12-13,16H2,1H3,(H,28,30).
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]phenol?
4-[[4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]phenol has a molecular weight of 494.59 g/mol, XLogP of 4.83, 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-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]phenol is sourced from PubChem (CID 90420192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).