7-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-one

C19H20F2N6O3 — CID 154994220

IUPAC7-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCOn1nc2cc(N3CCCc4cc(C(=O)N5CCC(F)(F)C5)[nH]c43)ccn2c1=O
InChIInChI=1S/C19H20F2N6O3/c1-30-27-18(29)26-7-4-13(10-15(26)23-27)25-6-2-3-12-9-14(22-16(12)25)17(28)24-8-5-19(20,21)11-24/h4,7,9-10,22H,2-3,5-6,8,11H2,1H3
InChIKeyIBSBJWVHBLKVMU-UHFFFAOYSA-N
MW418.40 g/mol
LogP1.45
Rot. Bonds3

About 7-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-one

7-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 154994220) has the molecular formula C19H20F2N6O3 and a molecular weight of 418.40 g/mol. Its IUPAC name is 7-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name7-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID154994220
Molecular FormulaC19H20F2N6O3
Molecular Weight418.40 g/mol
Exact Mass418.16
IUPAC Name7-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCOn1nc2cc(N3CCCc4cc(C(=O)N5CCC(F)(F)C5)[nH]c43)ccn2c1=O
InChIInChI=1S/C19H20F2N6O3/c1-30-27-18(29)26-7-4-13(10-15(26)23-27)25-6-2-3-12-9-14(22-16(12)25)17(28)24-8-5-19(20,21)11-24/h4,7,9-10,22H,2-3,5-6,8,11H2,1H3
InChIKeyIBSBJWVHBLKVMU-UHFFFAOYSA-N
XLogP1.45
TPSA87.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 7-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 154994220) is 7-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 7-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 7-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-one is COn1nc2cc(N3CCCc4cc(C(=O)N5CCC(F)(F)C5)[nH]c43)ccn2c1=O.
What is the InChIKey of 7-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is IBSBJWVHBLKVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N6O3/c1-30-27-18(29)26-7-4-13(10-15(26)23-27)25-6-2-3-12-9-14(22-16(12)25)17(28)24-8-5-19(20,21)11-24/h4,7,9-10,22H,2-3,5-6,8,11H2,1H3.
What are the key properties of 7-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-one?
7-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 418.40 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 154994220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).