(5S,6R)-N-(3-acetyl-4-pyridinyl)-5-(4,4-difluorocyclohexyl)-2,2-difluorospiro[2.4]heptane-6-carboxamide

C21H24F4N2O2 — CID 178021690

IUPAC(5S,6R)-N-(3-acetyl-4-pyridinyl)-5-(4,4-difluorocyclohexyl)-2,2-difluorospiro[2.4]heptane-6-carboxamide
SMILESCC(=O)c1cnccc1NC(=O)[C@@H]1CC2(C[C@H]1C1CCC(F)(F)CC1)CC2(F)F
InChIInChI=1S/C21H24F4N2O2/c1-12(28)16-10-26-7-4-17(16)27-18(29)15-9-19(11-21(19,24)25)8-14(15)13-2-5-20(22,23)6-3-13/h4,7,10,13-15H,2-3,5-6,8-9,11H2,1H3,(H,26,27,29)/t14-,15+,19?/m0/s1
InChIKeyNAELGVHEZREVLU-FPHLKLNRSA-N
MW412.43 g/mol
LogP5.10
Rot. Bonds4

About (5S,6R)-N-(3-acetyl-4-pyridinyl)-5-(4,4-difluorocyclohexyl)-2,2-difluorospiro[2.4]heptane-6-carboxamide

(5S,6R)-N-(3-acetyl-4-pyridinyl)-5-(4,4-difluorocyclohexyl)-2,2-difluorospiro[2.4]heptane-6-carboxamide (PubChem CID 178021690) has the molecular formula C21H24F4N2O2 and a molecular weight of 412.43 g/mol. Its IUPAC name is (5S,6R)-N-(3-acetyl-4-pyridinyl)-5-(4,4-difluorocyclohexyl)-2,2-difluorospiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound Name(5S,6R)-N-(3-acetyl-4-pyridinyl)-5-(4,4-difluorocyclohexyl)-2,2-difluorospiro[2.4]heptane-6-carboxamide
PubChem CID178021690
Molecular FormulaC21H24F4N2O2
Molecular Weight412.43 g/mol
Exact Mass412.18
IUPAC Name(5S,6R)-N-(3-acetyl-4-pyridinyl)-5-(4,4-difluorocyclohexyl)-2,2-difluorospiro[2.4]heptane-6-carboxamide
SMILESCC(=O)c1cnccc1NC(=O)[C@@H]1CC2(C[C@H]1C1CCC(F)(F)CC1)CC2(F)F
InChIInChI=1S/C21H24F4N2O2/c1-12(28)16-10-26-7-4-17(16)27-18(29)15-9-19(11-21(19,24)25)8-14(15)13-2-5-20(22,23)6-3-13/h4,7,10,13-15H,2-3,5-6,8-9,11H2,1H3,(H,26,27,29)/t14-,15+,19?/m0/s1
InChIKeyNAELGVHEZREVLU-FPHLKLNRSA-N
XLogP5.10
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.43
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5S,6R)-N-(3-acetyl-4-pyridinyl)-5-(4,4-difluorocyclohexyl)-2,2-difluorospiro[2.4]heptane-6-carboxamide with MolForge

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Related Compounds

methyl 4-[[2-(4,4-difluorocyclohexyl)-5,5-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxylate
CID 178021079
2-cycloheptyl-5,5-difluoro-N-pyridazin-4-ylcyclohexane-1-carboxamide
CID 178021638
N-(3-acetyl-4-pyridinyl)-2-(1-phenylcyclopropyl)acetamide
CID 166250399
cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexane-1-carboxamide
CID 178021144
cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-(oxan-4-yl)cyclohexane-1-carboxamide
CID 178021502
N-(3-methyl-4-pyridinyl)piperidine-4-carboxamide
CID 63670702
3-methyl-N-[3-(2-methylpropanoyl)-4-pyridinyl]oxolane-2-carboxamide
CID 119045726
(2R,3S)-3-methyl-N-[3-(2-methylpropanoyl)-4-pyridinyl]oxolane-2-carboxamide
CID 124851759
4-(propan-2-yloxycarbonylamino)pyridine-3-carboxylic acid
CID 143011020
[3-(methylcarbamoyl)-4-pyridinyl]carbamic acid
CID 151478044
4-(methylamino)-N-(1H-pyrazol-4-yl)pyridine-3-carboxamide
CID 81242635
1-ethyl-4,4-difluoro-N-(3-fluoro-4-pyridinyl)cyclohexane-1-carboxamide
CID 154764359

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-N-(3-acetyl-4-pyridinyl)-5-(4,4-difluorocyclohexyl)-2,2-difluorospiro[2.4]heptane-6-carboxamide?
The IUPAC name of (5S,6R)-N-(3-acetyl-4-pyridinyl)-5-(4,4-difluorocyclohexyl)-2,2-difluorospiro[2.4]heptane-6-carboxamide (CID 178021690) is (5S,6R)-N-(3-acetyl-4-pyridinyl)-5-(4,4-difluorocyclohexyl)-2,2-difluorospiro[2.4]heptane-6-carboxamide.
What is the SMILES notation for (5S,6R)-N-(3-acetyl-4-pyridinyl)-5-(4,4-difluorocyclohexyl)-2,2-difluorospiro[2.4]heptane-6-carboxamide?
The canonical SMILES for (5S,6R)-N-(3-acetyl-4-pyridinyl)-5-(4,4-difluorocyclohexyl)-2,2-difluorospiro[2.4]heptane-6-carboxamide is CC(=O)c1cnccc1NC(=O)[C@@H]1CC2(C[C@H]1C1CCC(F)(F)CC1)CC2(F)F.
What is the InChIKey of (5S,6R)-N-(3-acetyl-4-pyridinyl)-5-(4,4-difluorocyclohexyl)-2,2-difluorospiro[2.4]heptane-6-carboxamide?
The InChIKey is NAELGVHEZREVLU-FPHLKLNRSA-N. The full InChI is InChI=1S/C21H24F4N2O2/c1-12(28)16-10-26-7-4-17(16)27-18(29)15-9-19(11-21(19,24)25)8-14(15)13-2-5-20(22,23)6-3-13/h4,7,10,13-15H,2-3,5-6,8-9,11H2,1H3,(H,26,27,29)/t14-,15+,19?/m0/s1.
What are the key properties of (5S,6R)-N-(3-acetyl-4-pyridinyl)-5-(4,4-difluorocyclohexyl)-2,2-difluorospiro[2.4]heptane-6-carboxamide?
(5S,6R)-N-(3-acetyl-4-pyridinyl)-5-(4,4-difluorocyclohexyl)-2,2-difluorospiro[2.4]heptane-6-carboxamide has a molecular weight of 412.43 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-N-(3-acetyl-4-pyridinyl)-5-(4,4-difluorocyclohexyl)-2,2-difluorospiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 178021690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).