1-(azetidin-1-yl)-2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]ethanone

C19H16F3N3O — CID 155532537

IUPAC1-(azetidin-1-yl)-2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]ethanone
SMILESO=C(Cn1ccc2ncc(-c3ccc(F)c(C(F)F)c3)cc21)N1CCC1
InChIInChI=1S/C19H16F3N3O/c20-15-3-2-12(8-14(15)19(21)22)13-9-17-16(23-10-13)4-7-25(17)11-18(26)24-5-1-6-24/h2-4,7-10,19H,1,5-6,11H2
InChIKeyPHEQYRFWXXPUFW-UHFFFAOYSA-N
MW359.35 g/mol
LogP4.01
Rot. Bonds4

About 1-(azetidin-1-yl)-2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]ethanone

1-(azetidin-1-yl)-2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]ethanone (PubChem CID 155532537) has the molecular formula C19H16F3N3O and a molecular weight of 359.35 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]ethanone
PubChem CID155532537
Molecular FormulaC19H16F3N3O
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC Name1-(azetidin-1-yl)-2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]ethanone
SMILESO=C(Cn1ccc2ncc(-c3ccc(F)c(C(F)F)c3)cc21)N1CCC1
InChIInChI=1S/C19H16F3N3O/c20-15-3-2-12(8-14(15)19(21)22)13-9-17-16(23-10-13)4-7-25(17)11-18(26)24-5-1-6-24/h2-4,7-10,19H,1,5-6,11H2
InChIKeyPHEQYRFWXXPUFW-UHFFFAOYSA-N
XLogP4.01
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]ethanone (CID 155532537) is 1-(azetidin-1-yl)-2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]ethanone is O=C(Cn1ccc2ncc(-c3ccc(F)c(C(F)F)c3)cc21)N1CCC1.
What is the InChIKey of 1-(azetidin-1-yl)-2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]ethanone?
The InChIKey is PHEQYRFWXXPUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O/c20-15-3-2-12(8-14(15)19(21)22)13-9-17-16(23-10-13)4-7-25(17)11-18(26)24-5-1-6-24/h2-4,7-10,19H,1,5-6,11H2.
What are the key properties of 1-(azetidin-1-yl)-2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]ethanone?
1-(azetidin-1-yl)-2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]ethanone has a molecular weight of 359.35 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 155532537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).