5-[2-(3,3-difluoroazetidin-1-yl)-6-propan-2-yl-3-pyridinyl]-1-(1-methoxypropan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridine

C24H30F2N4O — CID 58702912

IUPAC5-[2-(3,3-difluoroazetidin-1-yl)-6-propan-2-yl-3-pyridinyl]-1-(1-methoxypropan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridine
SMILESCOCC(C)n1cc(C)c2nc(-c3ccc(C(C)C)nc3N3CC(F)(F)C3)c(C)cc21
InChIInChI=1S/C24H30F2N4O/c1-14(2)19-8-7-18(23(27-19)29-12-24(25,26)13-29)21-15(3)9-20-22(28-21)16(4)10-30(20)17(5)11-31-6/h7-10,14,17H,11-13H2,1-6H3
InChIKeyLQSRYJXSXDGLFL-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.50
Rot. Bonds6

About 5-[2-(3,3-difluoroazetidin-1-yl)-6-propan-2-yl-3-pyridinyl]-1-(1-methoxypropan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridine

5-[2-(3,3-difluoroazetidin-1-yl)-6-propan-2-yl-3-pyridinyl]-1-(1-methoxypropan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridine (PubChem CID 58702912) has the molecular formula C24H30F2N4O and a molecular weight of 428.53 g/mol. Its IUPAC name is 5-[2-(3,3-difluoroazetidin-1-yl)-6-propan-2-yl-3-pyridinyl]-1-(1-methoxypropan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name5-[2-(3,3-difluoroazetidin-1-yl)-6-propan-2-yl-3-pyridinyl]-1-(1-methoxypropan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridine
PubChem CID58702912
Molecular FormulaC24H30F2N4O
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name5-[2-(3,3-difluoroazetidin-1-yl)-6-propan-2-yl-3-pyridinyl]-1-(1-methoxypropan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridine
SMILESCOCC(C)n1cc(C)c2nc(-c3ccc(C(C)C)nc3N3CC(F)(F)C3)c(C)cc21
InChIInChI=1S/C24H30F2N4O/c1-14(2)19-8-7-18(23(27-19)29-12-24(25,26)13-29)21-15(3)9-20-22(28-21)16(4)10-30(20)17(5)11-31-6/h7-10,14,17H,11-13H2,1-6H3
InChIKeyLQSRYJXSXDGLFL-UHFFFAOYSA-N
XLogP5.50
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[2-(3,3-difluoroazetidin-1-yl)-6-propan-2-yl-3-pyridinyl]-1-(1-methoxypropan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,3-difluoroazetidin-1-yl)-6-propan-2-yl-3-pyridinyl]-1-(1-methoxypropan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridine?
The IUPAC name of 5-[2-(3,3-difluoroazetidin-1-yl)-6-propan-2-yl-3-pyridinyl]-1-(1-methoxypropan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridine (CID 58702912) is 5-[2-(3,3-difluoroazetidin-1-yl)-6-propan-2-yl-3-pyridinyl]-1-(1-methoxypropan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for 5-[2-(3,3-difluoroazetidin-1-yl)-6-propan-2-yl-3-pyridinyl]-1-(1-methoxypropan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridine?
The canonical SMILES for 5-[2-(3,3-difluoroazetidin-1-yl)-6-propan-2-yl-3-pyridinyl]-1-(1-methoxypropan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridine is COCC(C)n1cc(C)c2nc(-c3ccc(C(C)C)nc3N3CC(F)(F)C3)c(C)cc21.
What is the InChIKey of 5-[2-(3,3-difluoroazetidin-1-yl)-6-propan-2-yl-3-pyridinyl]-1-(1-methoxypropan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridine?
The InChIKey is LQSRYJXSXDGLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O/c1-14(2)19-8-7-18(23(27-19)29-12-24(25,26)13-29)21-15(3)9-20-22(28-21)16(4)10-30(20)17(5)11-31-6/h7-10,14,17H,11-13H2,1-6H3.
What are the key properties of 5-[2-(3,3-difluoroazetidin-1-yl)-6-propan-2-yl-3-pyridinyl]-1-(1-methoxypropan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridine?
5-[2-(3,3-difluoroazetidin-1-yl)-6-propan-2-yl-3-pyridinyl]-1-(1-methoxypropan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridine has a molecular weight of 428.53 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,3-difluoroazetidin-1-yl)-6-propan-2-yl-3-pyridinyl]-1-(1-methoxypropan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 58702912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).