3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol

C22H26FN3O3 — CID 90412005

IUPAC3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(CC(O)CO)CC3)cc12
InChIInChI=1S/C22H26FN3O3/c1-29-21-3-2-15(23)10-18(21)17-4-7-24-22-19(17)11-20(25-22)14-5-8-26(9-6-14)12-16(28)13-27/h2-4,7,10-11,14,16,27-28H,5-6,8-9,12-13H2,1H3,(H,24,25)
InChIKeyAOMPRQWVOKOUKJ-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.91
Rot. Bonds6

About 3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol

3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol (PubChem CID 90412005) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol
PubChem CID90412005
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(CC(O)CO)CC3)cc12
InChIInChI=1S/C22H26FN3O3/c1-29-21-3-2-15(23)10-18(21)17-4-7-24-22-19(17)11-20(25-22)14-5-8-26(9-6-14)12-16(28)13-27/h2-4,7,10-11,14,16,27-28H,5-6,8-9,12-13H2,1H3,(H,24,25)
InChIKeyAOMPRQWVOKOUKJ-UHFFFAOYSA-N
XLogP2.91
TPSA81.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol (CID 90412005) is 3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol is COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(CC(O)CO)CC3)cc12.
What is the InChIKey of 3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol?
The InChIKey is AOMPRQWVOKOUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-29-21-3-2-15(23)10-18(21)17-4-7-24-22-19(17)11-20(25-22)14-5-8-26(9-6-14)12-16(28)13-27/h2-4,7,10-11,14,16,27-28H,5-6,8-9,12-13H2,1H3,(H,24,25).
What are the key properties of 3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol?
3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol has a molecular weight of 399.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 90412005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).