4-[2-(difluoromethoxy)-5-fluorophenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine

C19H16F3N3O — CID 90419865

IUPAC4-[2-(difluoromethoxy)-5-fluorophenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESFc1ccc(OC(F)F)c(-c2ccnc3[nH]c(C4=CCNCC4)cc23)c1
InChIInChI=1S/C19H16F3N3O/c20-12-1-2-17(26-19(21)22)14(9-12)13-5-8-24-18-15(13)10-16(25-18)11-3-6-23-7-4-11/h1-3,5,8-10,19,23H,4,6-7H2,(H,24,25)
InChIKeyKLHIKJKCGWAAII-UHFFFAOYSA-N
MW359.35 g/mol
LogP4.35
Rot. Bonds4

About 4-[2-(difluoromethoxy)-5-fluorophenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine

4-[2-(difluoromethoxy)-5-fluorophenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90419865) has the molecular formula C19H16F3N3O and a molecular weight of 359.35 g/mol. Its IUPAC name is 4-[2-(difluoromethoxy)-5-fluorophenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-[2-(difluoromethoxy)-5-fluorophenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90419865
Molecular FormulaC19H16F3N3O
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC Name4-[2-(difluoromethoxy)-5-fluorophenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESFc1ccc(OC(F)F)c(-c2ccnc3[nH]c(C4=CCNCC4)cc23)c1
InChIInChI=1S/C19H16F3N3O/c20-12-1-2-17(26-19(21)22)14(9-12)13-5-8-24-18-15(13)10-16(25-18)11-3-6-23-7-4-11/h1-3,5,8-10,19,23H,4,6-7H2,(H,24,25)
InChIKeyKLHIKJKCGWAAII-UHFFFAOYSA-N
XLogP4.35
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethoxy)-5-fluorophenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-[2-(difluoromethoxy)-5-fluorophenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 90419865) is 4-[2-(difluoromethoxy)-5-fluorophenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-[2-(difluoromethoxy)-5-fluorophenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-[2-(difluoromethoxy)-5-fluorophenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine is Fc1ccc(OC(F)F)c(-c2ccnc3[nH]c(C4=CCNCC4)cc23)c1.
What is the InChIKey of 4-[2-(difluoromethoxy)-5-fluorophenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is KLHIKJKCGWAAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O/c20-12-1-2-17(26-19(21)22)14(9-12)13-5-8-24-18-15(13)10-16(25-18)11-3-6-23-7-4-11/h1-3,5,8-10,19,23H,4,6-7H2,(H,24,25).
What are the key properties of 4-[2-(difluoromethoxy)-5-fluorophenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
4-[2-(difluoromethoxy)-5-fluorophenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 359.35 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethoxy)-5-fluorophenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90419865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).