3-(3,4-difluoroanilino)-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C20H16F4N4O2 — CID 122442102

IUPAC3-(3,4-difluoroanilino)-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESO=C1NCCc2[nH]c(-c3ccncc3OCC(F)F)c(Nc3ccc(F)c(F)c3)c21
InChIInChI=1S/C20H16F4N4O2/c21-12-2-1-10(7-13(12)22)27-19-17-14(4-6-26-20(17)29)28-18(19)11-3-5-25-8-15(11)30-9-16(23)24/h1-3,5,7-8,16,27-28H,4,6,9H2,(H,26,29)
InChIKeyREFFKXXXDGIFIG-UHFFFAOYSA-N
MW420.37 g/mol
LogP4.03
Rot. Bonds6

About 3-(3,4-difluoroanilino)-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

3-(3,4-difluoroanilino)-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 122442102) has the molecular formula C20H16F4N4O2 and a molecular weight of 420.37 g/mol. Its IUPAC name is 3-(3,4-difluoroanilino)-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-(3,4-difluoroanilino)-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID122442102
Molecular FormulaC20H16F4N4O2
Molecular Weight420.37 g/mol
Exact Mass420.12
IUPAC Name3-(3,4-difluoroanilino)-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESO=C1NCCc2[nH]c(-c3ccncc3OCC(F)F)c(Nc3ccc(F)c(F)c3)c21
InChIInChI=1S/C20H16F4N4O2/c21-12-2-1-10(7-13(12)22)27-19-17-14(4-6-26-20(17)29)28-18(19)11-3-5-25-8-15(11)30-9-16(23)24/h1-3,5,7-8,16,27-28H,4,6,9H2,(H,26,29)
InChIKeyREFFKXXXDGIFIG-UHFFFAOYSA-N
XLogP4.03
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluoroanilino)-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 3-(3,4-difluoroanilino)-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 122442102) is 3-(3,4-difluoroanilino)-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-(3,4-difluoroanilino)-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 3-(3,4-difluoroanilino)-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is O=C1NCCc2[nH]c(-c3ccncc3OCC(F)F)c(Nc3ccc(F)c(F)c3)c21.
What is the InChIKey of 3-(3,4-difluoroanilino)-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is REFFKXXXDGIFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O2/c21-12-2-1-10(7-13(12)22)27-19-17-14(4-6-26-20(17)29)28-18(19)11-3-5-25-8-15(11)30-9-16(23)24/h1-3,5,7-8,16,27-28H,4,6,9H2,(H,26,29).
What are the key properties of 3-(3,4-difluoroanilino)-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
3-(3,4-difluoroanilino)-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 420.37 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoroanilino)-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 122442102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).