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

C22H26F2N6O2 — CID 137408448

IUPAC2-[6-[[4-(3,3-difluoropiperidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
SMILESNC(=O)c1cccnc1OC1CC2(CC(Nc3nccc(N4CCCC(F)(F)C4)n3)C2)C1
InChIInChI=1S/C22H26F2N6O2/c23-22(24)5-2-8-30(13-22)17-4-7-27-20(29-17)28-14-9-21(10-14)11-15(12-21)32-19-16(18(25)31)3-1-6-26-19/h1,3-4,6-7,14-15H,2,5,8-13H2,(H2,25,31)(H,27,28,29)
InChIKeyUGZBKLXQQPYPOS-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.01
Rot. Bonds6

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

2-[6-[[4-(3,3-difluoropiperidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide (PubChem CID 137408448) has the molecular formula C22H26F2N6O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[6-[[4-(3,3-difluoropiperidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

Compound Name2-[6-[[4-(3,3-difluoropiperidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
PubChem CID137408448
Molecular FormulaC22H26F2N6O2
Molecular Weight444.49 g/mol
Exact Mass444.21
IUPAC Name2-[6-[[4-(3,3-difluoropiperidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
SMILESNC(=O)c1cccnc1OC1CC2(CC(Nc3nccc(N4CCCC(F)(F)C4)n3)C2)C1
InChIInChI=1S/C22H26F2N6O2/c23-22(24)5-2-8-30(13-22)17-4-7-27-20(29-17)28-14-9-21(10-14)11-15(12-21)32-19-16(18(25)31)3-1-6-26-19/h1,3-4,6-7,14-15H,2,5,8-13H2,(H2,25,31)(H,27,28,29)
InChIKeyUGZBKLXQQPYPOS-UHFFFAOYSA-N
XLogP3.01
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.01
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-difluoropiperidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The IUPAC name of 2-[6-[[4-(3,3-difluoropiperidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide (CID 137408448) is 2-[6-[[4-(3,3-difluoropiperidin-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-difluoropiperidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The canonical SMILES for 2-[6-[[4-(3,3-difluoropiperidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide is NC(=O)c1cccnc1OC1CC2(CC(Nc3nccc(N4CCCC(F)(F)C4)n3)C2)C1.
What is the InChIKey of 2-[6-[[4-(3,3-difluoropiperidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The InChIKey is UGZBKLXQQPYPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6O2/c23-22(24)5-2-8-30(13-22)17-4-7-27-20(29-17)28-14-9-21(10-14)11-15(12-21)32-19-16(18(25)31)3-1-6-26-19/h1,3-4,6-7,14-15H,2,5,8-13H2,(H2,25,31)(H,27,28,29).
What are the key properties of 2-[6-[[4-(3,3-difluoropiperidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
2-[6-[[4-(3,3-difluoropiperidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 3.01, 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-difluoropiperidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 137408448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).