methyl 4-[[2-(4,4-difluorocyclohexyl)-5,5-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxylate

C20H24F4N2O3 — CID 178021079

IUPACmethyl 4-[[2-(4,4-difluorocyclohexyl)-5,5-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)C2CC(F)(F)CCC2C2CCC(F)(F)CC2)ccn1
InChIInChI=1S/C20H24F4N2O3/c1-29-18(28)16-10-13(5-9-25-16)26-17(27)15-11-20(23,24)8-4-14(15)12-2-6-19(21,22)7-3-12/h5,9-10,12,14-15H,2-4,6-8,11H2,1H3,(H,25,26,27)
InChIKeyTWBOYRMJSYFSNN-UHFFFAOYSA-N
MW416.42 g/mol
LogP4.68
Rot. Bonds4

About methyl 4-[[2-(4,4-difluorocyclohexyl)-5,5-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxylate

methyl 4-[[2-(4,4-difluorocyclohexyl)-5,5-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxylate (PubChem CID 178021079) has the molecular formula C20H24F4N2O3 and a molecular weight of 416.42 g/mol. Its IUPAC name is methyl 4-[[2-(4,4-difluorocyclohexyl)-5,5-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(4,4-difluorocyclohexyl)-5,5-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxylate
PubChem CID178021079
Molecular FormulaC20H24F4N2O3
Molecular Weight416.42 g/mol
Exact Mass416.17
IUPAC Namemethyl 4-[[2-(4,4-difluorocyclohexyl)-5,5-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)C2CC(F)(F)CCC2C2CCC(F)(F)CC2)ccn1
InChIInChI=1S/C20H24F4N2O3/c1-29-18(28)16-10-13(5-9-25-16)26-17(27)15-11-20(23,24)8-4-14(15)12-2-6-19(21,22)7-3-12/h5,9-10,12,14-15H,2-4,6-8,11H2,1H3,(H,25,26,27)
InChIKeyTWBOYRMJSYFSNN-UHFFFAOYSA-N
XLogP4.68
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[2-(4,4-difluorocyclohexyl)-5,5-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxylate with MolForge

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Related Compounds

cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-(oxan-4-yl)cyclohexane-1-carboxamide
CID 178021502
cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexane-1-carboxamide
CID 178021144
2-cycloheptyl-5,5-difluoro-N-pyridazin-4-ylcyclohexane-1-carboxamide
CID 178021638
(1R)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-[(1R,3R)-3-methylcyclohexyl]cyclohexane-1-carboxamide
CID 178021291
4-[(3,3-difluorocyclohexanecarbonyl)amino]pyridine-2-carboxamide
CID 177192399
1,1-difluorocyclohexane;4-[[(1S)-3,3-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxamide
CID 178021073
(5S,6R)-N-(3-acetyl-4-pyridinyl)-5-(4,4-difluorocyclohexyl)-2,2-difluorospiro[2.4]heptane-6-carboxamide
CID 178021690
methyl 4-[[4-(methylamino)cyclohexyl]amino]pyridine-2-carboxylate
CID 79110249
(2R)-5,5-difluoro-2-(2-methylphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide
CID 177192871
trans-(1R,2R)-N-(2-aminosulfanyl-4-pyridinyl)-2-(cyclohexen-1-yl)-5,5-difluorocyclohexane-1-carboxamide
CID 178021397
methyl 4-[(2-chloro-4-pyridinyl)carbamoylamino]pyridine-2-carboxylate
CID 168979744
2-[(2-methoxycarbonyl-4-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 66287399

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4,4-difluorocyclohexyl)-5,5-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[[2-(4,4-difluorocyclohexyl)-5,5-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxylate (CID 178021079) is methyl 4-[[2-(4,4-difluorocyclohexyl)-5,5-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[[2-(4,4-difluorocyclohexyl)-5,5-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[[2-(4,4-difluorocyclohexyl)-5,5-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxylate is COC(=O)c1cc(NC(=O)C2CC(F)(F)CCC2C2CCC(F)(F)CC2)ccn1.
What is the InChIKey of methyl 4-[[2-(4,4-difluorocyclohexyl)-5,5-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxylate?
The InChIKey is TWBOYRMJSYFSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F4N2O3/c1-29-18(28)16-10-13(5-9-25-16)26-17(27)15-11-20(23,24)8-4-14(15)12-2-6-19(21,22)7-3-12/h5,9-10,12,14-15H,2-4,6-8,11H2,1H3,(H,25,26,27).
What are the key properties of methyl 4-[[2-(4,4-difluorocyclohexyl)-5,5-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxylate?
methyl 4-[[2-(4,4-difluorocyclohexyl)-5,5-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxylate has a molecular weight of 416.42 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4,4-difluorocyclohexyl)-5,5-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 178021079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).