4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine

C26H22F3N3O — CID 90419703

IUPAC4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCN1CC=C(c2cc3c(-c4cc(OCc5cc(F)cc(F)c5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C26H22F3N3O/c1-32-8-5-17(6-9-32)25-14-23-21(4-7-30-26(23)31-25)22-13-20(2-3-24(22)29)33-15-16-10-18(27)12-19(28)11-16/h2-5,7,10-14H,6,8-9,15H2,1H3,(H,30,31)
InChIKeyRPVZICWQLUXUFB-UHFFFAOYSA-N
MW449.48 g/mol
LogP5.95
Rot. Bonds5

About 4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine

4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90419703) has the molecular formula C26H22F3N3O and a molecular weight of 449.48 g/mol. Its IUPAC name is 4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90419703
Molecular FormulaC26H22F3N3O
Molecular Weight449.48 g/mol
Exact Mass449.17
IUPAC Name4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCN1CC=C(c2cc3c(-c4cc(OCc5cc(F)cc(F)c5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C26H22F3N3O/c1-32-8-5-17(6-9-32)25-14-23-21(4-7-30-26(23)31-25)22-13-20(2-3-24(22)29)33-15-16-10-18(27)12-19(28)11-16/h2-5,7,10-14H,6,8-9,15H2,1H3,(H,30,31)
InChIKeyRPVZICWQLUXUFB-UHFFFAOYSA-N
XLogP5.95
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 90419703) is 4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine is CN1CC=C(c2cc3c(-c4cc(OCc5cc(F)cc(F)c5)ccc4F)ccnc3[nH]2)CC1.
What is the InChIKey of 4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is RPVZICWQLUXUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O/c1-32-8-5-17(6-9-32)25-14-23-21(4-7-30-26(23)31-25)22-13-20(2-3-24(22)29)33-15-16-10-18(27)12-19(28)11-16/h2-5,7,10-14H,6,8-9,15H2,1H3,(H,30,31).
What are the key properties of 4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 449.48 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90419703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).