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

C26H27FN4O — CID 90420255

IUPAC3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]phenol
SMILESCN1CCC(c2cc3c(-c4cc(NCc5cccc(O)c5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C26H27FN4O/c1-31-11-8-18(9-12-31)25-15-23-21(7-10-28-26(23)30-25)22-14-19(5-6-24(22)27)29-16-17-3-2-4-20(32)13-17/h2-7,10,13-15,18,29,32H,8-9,11-12,16H2,1H3,(H,28,30)
InChIKeyABDYWIXQFSWUQM-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.50
Rot. Bonds5

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

3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]phenol (PubChem CID 90420255) has the molecular formula C26H27FN4O and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]phenol.

Molecular Properties

Compound Name3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]phenol
PubChem CID90420255
Molecular FormulaC26H27FN4O
Molecular Weight430.53 g/mol
Exact Mass430.22
IUPAC Name3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]phenol
SMILESCN1CCC(c2cc3c(-c4cc(NCc5cccc(O)c5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C26H27FN4O/c1-31-11-8-18(9-12-31)25-15-23-21(7-10-28-26(23)30-25)22-14-19(5-6-24(22)27)29-16-17-3-2-4-20(32)13-17/h2-7,10,13-15,18,29,32H,8-9,11-12,16H2,1H3,(H,28,30)
InChIKeyABDYWIXQFSWUQM-UHFFFAOYSA-N
XLogP5.50
TPSA64.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]phenol?
The IUPAC name of 3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]phenol (CID 90420255) is 3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]phenol.
What is the SMILES notation for 3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]phenol?
The canonical SMILES for 3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]phenol is CN1CCC(c2cc3c(-c4cc(NCc5cccc(O)c5)ccc4F)ccnc3[nH]2)CC1.
What is the InChIKey of 3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]phenol?
The InChIKey is ABDYWIXQFSWUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O/c1-31-11-8-18(9-12-31)25-15-23-21(7-10-28-26(23)30-25)22-14-19(5-6-24(22)27)29-16-17-3-2-4-20(32)13-17/h2-7,10,13-15,18,29,32H,8-9,11-12,16H2,1H3,(H,28,30).
What are the key properties of 3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]phenol?
3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]phenol has a molecular weight of 430.53 g/mol, XLogP of 5.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]phenol is sourced from PubChem (CID 90420255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).