cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexane-1-carboxamide

C19H25F4N3OS — CID 178021144

IUPACcis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexane-1-carboxamide
SMILESCC1CC([C@@H]2CCC(F)(F)C[C@H]2C(=O)Nc2ccnc(SN)c2)CCC1(F)F
InChIInChI=1S/C19H25F4N3OS/c1-11-8-12(2-6-19(11,22)23)14-3-5-18(20,21)10-15(14)17(27)26-13-4-7-25-16(9-13)28-24/h4,7,9,11-12,14-15H,2-3,5-6,8,10,24H2,1H3,(H,25,26,27)/t11?,12?,14-,15+/m0/s1
InChIKeyFEQOEXBEYIMLOB-CXTZMWEQSA-N
MW419.49 g/mol
LogP5.11
Rot. Bonds4

About cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexane-1-carboxamide

cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexane-1-carboxamide (PubChem CID 178021144) has the molecular formula C19H25F4N3OS and a molecular weight of 419.49 g/mol. Its IUPAC name is cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexane-1-carboxamide
PubChem CID178021144
Molecular FormulaC19H25F4N3OS
Molecular Weight419.49 g/mol
Exact Mass419.17
IUPAC Namecis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexane-1-carboxamide
SMILESCC1CC([C@@H]2CCC(F)(F)C[C@H]2C(=O)Nc2ccnc(SN)c2)CCC1(F)F
InChIInChI=1S/C19H25F4N3OS/c1-11-8-12(2-6-19(11,22)23)14-3-5-18(20,21)10-15(14)17(27)26-13-4-7-25-16(9-13)28-24/h4,7,9,11-12,14-15H,2-3,5-6,8,10,24H2,1H3,(H,25,26,27)/t11?,12?,14-,15+/m0/s1
InChIKeyFEQOEXBEYIMLOB-CXTZMWEQSA-N
XLogP5.11
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(1R)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-[(1R,3R)-3-methylcyclohexyl]cyclohexane-1-carboxamide
CID 178021291
cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-(oxan-4-yl)cyclohexane-1-carboxamide
CID 178021502
methyl 4-[[2-(4,4-difluorocyclohexyl)-5,5-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxylate
CID 178021079
trans-(1R,2R)-N-(2-aminosulfanyl-4-pyridinyl)-2-(cyclohexen-1-yl)-5,5-difluorocyclohexane-1-carboxamide
CID 178021397
(1S)-N-(2-aminosulfanyl-4-pyridinyl)-3,3-difluorocyclohexane-1-carboxamide;1,2-dichlorobenzene
CID 177192771
2-cycloheptyl-5,5-difluoro-N-pyridazin-4-ylcyclohexane-1-carboxamide
CID 178021638
N-(2-aminosulfanyl-4-pyridinyl)-1-[3,4-difluoro-2-(trifluoromethyl)phenyl]-4,4-difluoropiperidine-2-carboxamide
CID 177192487
(2R)-5,5-difluoro-2-(2-methylphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide
CID 177192871
N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide
CID 177192159
2-[(2S)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexyl]-1H-1,6-naphthyridin-4-one
CID 178021455
2-(5,5-difluoro-2-methylhexyl)-5,5-difluoro-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide
CID 178021439
4-[(3,3-difluorocyclohexanecarbonyl)amino]pyridine-2-carboxamide
CID 177192399

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexane-1-carboxamide (CID 178021144) is cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexane-1-carboxamide is CC1CC([C@@H]2CCC(F)(F)C[C@H]2C(=O)Nc2ccnc(SN)c2)CCC1(F)F.
What is the InChIKey of cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexane-1-carboxamide?
The InChIKey is FEQOEXBEYIMLOB-CXTZMWEQSA-N. The full InChI is InChI=1S/C19H25F4N3OS/c1-11-8-12(2-6-19(11,22)23)14-3-5-18(20,21)10-15(14)17(27)26-13-4-7-25-16(9-13)28-24/h4,7,9,11-12,14-15H,2-3,5-6,8,10,24H2,1H3,(H,25,26,27)/t11?,12?,14-,15+/m0/s1.
What are the key properties of cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexane-1-carboxamide?
cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexane-1-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 178021144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).