2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propan-2-ylsulfonimidoyl)benzamide

C27H36F2N6O2S — CID 148937183

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propan-2-ylsulfonimidoyl)benzamide
SMILES[H]N=S(=O)(c1ccc(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1)C(C)C
InChIInChI=1S/C27H36F2N6O2S/c1-18(2)38(30,37)20-4-5-21(22(17-20)34-12-8-26(6-7-26)9-13-34)24(36)32-23-16-19(3)31-25(33-23)35-14-10-27(28,29)11-15-35/h4-5,16-18,30H,6-15H2,1-3H3,(H,31,32,33,36)
InChIKeyPNELBOGMUQPMAM-UHFFFAOYSA-N
MW546.69 g/mol
LogP5.47
Rot. Bonds6

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propan-2-ylsulfonimidoyl)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propan-2-ylsulfonimidoyl)benzamide (PubChem CID 148937183) has the molecular formula C27H36F2N6O2S and a molecular weight of 546.69 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propan-2-ylsulfonimidoyl)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propan-2-ylsulfonimidoyl)benzamide
PubChem CID148937183
Molecular FormulaC27H36F2N6O2S
Molecular Weight546.69 g/mol
Exact Mass546.26
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propan-2-ylsulfonimidoyl)benzamide
SMILES[H]N=S(=O)(c1ccc(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1)C(C)C
InChIInChI=1S/C27H36F2N6O2S/c1-18(2)38(30,37)20-4-5-21(22(17-20)34-12-8-26(6-7-26)9-13-34)24(36)32-23-16-19(3)31-25(33-23)35-14-10-27(28,29)11-15-35/h4-5,16-18,30H,6-15H2,1-3H3,(H,31,32,33,36)
InChIKeyPNELBOGMUQPMAM-UHFFFAOYSA-N
XLogP5.47
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propan-2-ylsulfonimidoyl)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propan-2-ylsulfonimidoyl)benzamide (CID 148937183) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propan-2-ylsulfonimidoyl)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propan-2-ylsulfonimidoyl)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propan-2-ylsulfonimidoyl)benzamide is [H]N=S(=O)(c1ccc(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1)C(C)C.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propan-2-ylsulfonimidoyl)benzamide?
The InChIKey is PNELBOGMUQPMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N6O2S/c1-18(2)38(30,37)20-4-5-21(22(17-20)34-12-8-26(6-7-26)9-13-34)24(36)32-23-16-19(3)31-25(33-23)35-14-10-27(28,29)11-15-35/h4-5,16-18,30H,6-15H2,1-3H3,(H,31,32,33,36).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propan-2-ylsulfonimidoyl)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propan-2-ylsulfonimidoyl)benzamide has a molecular weight of 546.69 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propan-2-ylsulfonimidoyl)benzamide is sourced from PubChem (CID 148937183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).