3-(difluoromethoxy)-5-[2-(3-fluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine

C18H19F3N6O2 — CID 86304954

IUPAC3-(difluoromethoxy)-5-[2-(3-fluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC(F)C3)n2)cc1OC(F)F
InChIInChI=1S/C18H19F3N6O2/c19-10-5-26(6-10)18-24-13(9-1-14(29-17(20)21)16(22)23-4-9)3-15(25-18)27-7-12-2-11(27)8-28-12/h1,3-4,10-12,17H,2,5-8H2,(H2,22,23)/t11-,12-/m0/s1
InChIKeyOKULCSLOCSMMHV-RYUDHWBXSA-N
MW408.38 g/mol
LogP1.86
Rot. Bonds5

About 3-(difluoromethoxy)-5-[2-(3-fluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine

3-(difluoromethoxy)-5-[2-(3-fluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine (PubChem CID 86304954) has the molecular formula C18H19F3N6O2 and a molecular weight of 408.38 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-[2-(3-fluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-[2-(3-fluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine
PubChem CID86304954
Molecular FormulaC18H19F3N6O2
Molecular Weight408.38 g/mol
Exact Mass408.15
IUPAC Name3-(difluoromethoxy)-5-[2-(3-fluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC(F)C3)n2)cc1OC(F)F
InChIInChI=1S/C18H19F3N6O2/c19-10-5-26(6-10)18-24-13(9-1-14(29-17(20)21)16(22)23-4-9)3-15(25-18)27-7-12-2-11(27)8-28-12/h1,3-4,10-12,17H,2,5-8H2,(H2,22,23)/t11-,12-/m0/s1
InChIKeyOKULCSLOCSMMHV-RYUDHWBXSA-N
XLogP1.86
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(difluoromethoxy)-5-[2-(3-fluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-[2-(3-fluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
The IUPAC name of 3-(difluoromethoxy)-5-[2-(3-fluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine (CID 86304954) is 3-(difluoromethoxy)-5-[2-(3-fluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-(difluoromethoxy)-5-[2-(3-fluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
The canonical SMILES for 3-(difluoromethoxy)-5-[2-(3-fluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine is Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC(F)C3)n2)cc1OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-5-[2-(3-fluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
The InChIKey is OKULCSLOCSMMHV-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H19F3N6O2/c19-10-5-26(6-10)18-24-13(9-1-14(29-17(20)21)16(22)23-4-9)3-15(25-18)27-7-12-2-11(27)8-28-12/h1,3-4,10-12,17H,2,5-8H2,(H2,22,23)/t11-,12-/m0/s1.
What are the key properties of 3-(difluoromethoxy)-5-[2-(3-fluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
3-(difluoromethoxy)-5-[2-(3-fluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine has a molecular weight of 408.38 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-[2-(3-fluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine is sourced from PubChem (CID 86304954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).