3-(6-azaspiro[2.5]octan-6-yl)-3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]cyclohexa-1,5-diene-1,4-dicarboxamide

C25H32F2N6O2 — CID 154941929

IUPAC3-(6-azaspiro[2.5]octan-6-yl)-3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]cyclohexa-1,5-diene-1,4-dicarboxamide
SMILESCc1cc(C2(N3CCC4(CC3)CC4)C=C(C(N)=O)C=CC2C(N)=O)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C25H32F2N6O2/c1-16-14-19(31-22(30-16)32-10-8-24(26,27)9-11-32)25(33-12-6-23(4-5-23)7-13-33)15-17(20(28)34)2-3-18(25)21(29)35/h2-3,14-15,18H,4-13H2,1H3,(H2,28,34)(H2,29,35)
InChIKeyPULALKBPXJLFPY-UHFFFAOYSA-N
MW486.57 g/mol
LogP2.17
Rot. Bonds5

About 3-(6-azaspiro[2.5]octan-6-yl)-3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]cyclohexa-1,5-diene-1,4-dicarboxamide

3-(6-azaspiro[2.5]octan-6-yl)-3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]cyclohexa-1,5-diene-1,4-dicarboxamide (PubChem CID 154941929) has the molecular formula C25H32F2N6O2 and a molecular weight of 486.57 g/mol. Its IUPAC name is 3-(6-azaspiro[2.5]octan-6-yl)-3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]cyclohexa-1,5-diene-1,4-dicarboxamide.

Molecular Properties

Compound Name3-(6-azaspiro[2.5]octan-6-yl)-3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]cyclohexa-1,5-diene-1,4-dicarboxamide
PubChem CID154941929
Molecular FormulaC25H32F2N6O2
Molecular Weight486.57 g/mol
Exact Mass486.26
IUPAC Name3-(6-azaspiro[2.5]octan-6-yl)-3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]cyclohexa-1,5-diene-1,4-dicarboxamide
SMILESCc1cc(C2(N3CCC4(CC3)CC4)C=C(C(N)=O)C=CC2C(N)=O)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C25H32F2N6O2/c1-16-14-19(31-22(30-16)32-10-8-24(26,27)9-11-32)25(33-12-6-23(4-5-23)7-13-33)15-17(20(28)34)2-3-18(25)21(29)35/h2-3,14-15,18H,4-13H2,1H3,(H2,28,34)(H2,29,35)
InChIKeyPULALKBPXJLFPY-UHFFFAOYSA-N
XLogP2.17
TPSA118.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-azaspiro[2.5]octan-6-yl)-3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]cyclohexa-1,5-diene-1,4-dicarboxamide?
The IUPAC name of 3-(6-azaspiro[2.5]octan-6-yl)-3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]cyclohexa-1,5-diene-1,4-dicarboxamide (CID 154941929) is 3-(6-azaspiro[2.5]octan-6-yl)-3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]cyclohexa-1,5-diene-1,4-dicarboxamide.
What is the SMILES notation for 3-(6-azaspiro[2.5]octan-6-yl)-3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]cyclohexa-1,5-diene-1,4-dicarboxamide?
The canonical SMILES for 3-(6-azaspiro[2.5]octan-6-yl)-3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]cyclohexa-1,5-diene-1,4-dicarboxamide is Cc1cc(C2(N3CCC4(CC3)CC4)C=C(C(N)=O)C=CC2C(N)=O)nc(N2CCC(F)(F)CC2)n1.
What is the InChIKey of 3-(6-azaspiro[2.5]octan-6-yl)-3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]cyclohexa-1,5-diene-1,4-dicarboxamide?
The InChIKey is PULALKBPXJLFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N6O2/c1-16-14-19(31-22(30-16)32-10-8-24(26,27)9-11-32)25(33-12-6-23(4-5-23)7-13-33)15-17(20(28)34)2-3-18(25)21(29)35/h2-3,14-15,18H,4-13H2,1H3,(H2,28,34)(H2,29,35).
What are the key properties of 3-(6-azaspiro[2.5]octan-6-yl)-3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]cyclohexa-1,5-diene-1,4-dicarboxamide?
3-(6-azaspiro[2.5]octan-6-yl)-3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]cyclohexa-1,5-diene-1,4-dicarboxamide has a molecular weight of 486.57 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-azaspiro[2.5]octan-6-yl)-3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]cyclohexa-1,5-diene-1,4-dicarboxamide is sourced from PubChem (CID 154941929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).