2-[6-[[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide

C20H22F2N6O2 — CID 146586008

IUPAC2-[6-[[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
SMILESNC(=O)c1cccnc1OC1CC2(CC(Nc3nccc(N4CC(F)(F)C4)n3)C2)C1
InChIInChI=1S/C20H22F2N6O2/c21-20(22)10-28(11-20)15-3-5-25-18(27-15)26-12-6-19(7-12)8-13(9-19)30-17-14(16(23)29)2-1-4-24-17/h1-5,12-13H,6-11H2,(H2,23,29)(H,25,26,27)
InChIKeyILHUFUQLNSMRAW-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.23
Rot. Bonds6

About 2-[6-[[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide

2-[6-[[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide (PubChem CID 146586008) has the molecular formula C20H22F2N6O2 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[6-[[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

Compound Name2-[6-[[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
PubChem CID146586008
Molecular FormulaC20H22F2N6O2
Molecular Weight416.43 g/mol
Exact Mass416.18
IUPAC Name2-[6-[[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
SMILESNC(=O)c1cccnc1OC1CC2(CC(Nc3nccc(N4CC(F)(F)C4)n3)C2)C1
InChIInChI=1S/C20H22F2N6O2/c21-20(22)10-28(11-20)15-3-5-25-18(27-15)26-12-6-19(7-12)8-13(9-19)30-17-14(16(23)29)2-1-4-24-17/h1-5,12-13H,6-11H2,(H2,23,29)(H,25,26,27)
InChIKeyILHUFUQLNSMRAW-UHFFFAOYSA-N
XLogP2.23
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The IUPAC name of 2-[6-[[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide (CID 146586008) is 2-[6-[[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide.
What is the SMILES notation for 2-[6-[[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The canonical SMILES for 2-[6-[[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide is NC(=O)c1cccnc1OC1CC2(CC(Nc3nccc(N4CC(F)(F)C4)n3)C2)C1.
What is the InChIKey of 2-[6-[[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The InChIKey is ILHUFUQLNSMRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O2/c21-20(22)10-28(11-20)15-3-5-25-18(27-15)26-12-6-19(7-12)8-13(9-19)30-17-14(16(23)29)2-1-4-24-17/h1-5,12-13H,6-11H2,(H2,23,29)(H,25,26,27).
What are the key properties of 2-[6-[[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
2-[6-[[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 416.43 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 146586008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).