(1R)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-[(1R,3R)-3-methylcyclohexyl]cyclohexane-1-carboxamide

C19H27F2N3OS — CID 178021291

IUPAC(1R)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-[(1R,3R)-3-methylcyclohexyl]cyclohexane-1-carboxamide
SMILESC[C@@H]1CCC[C@@H](C2CCC(F)(F)C[C@H]2C(=O)Nc2ccnc(SN)c2)C1
InChIInChI=1S/C19H27F2N3OS/c1-12-3-2-4-13(9-12)15-5-7-19(20,21)11-16(15)18(25)24-14-6-8-23-17(10-14)26-22/h6,8,10,12-13,15-16H,2-5,7,9,11,22H2,1H3,(H,23,24,25)/t12-,13-,15?,16-/m1/s1
InChIKeyBMIKTCRWBACISK-IKCLOSNESA-N
MW383.51 g/mol
LogP4.86
Rot. Bonds4

About (1R)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-[(1R,3R)-3-methylcyclohexyl]cyclohexane-1-carboxamide

(1R)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-[(1R,3R)-3-methylcyclohexyl]cyclohexane-1-carboxamide (PubChem CID 178021291) has the molecular formula C19H27F2N3OS and a molecular weight of 383.51 g/mol. Its IUPAC name is (1R)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-[(1R,3R)-3-methylcyclohexyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-[(1R,3R)-3-methylcyclohexyl]cyclohexane-1-carboxamide
PubChem CID178021291
Molecular FormulaC19H27F2N3OS
Molecular Weight383.51 g/mol
Exact Mass383.18
IUPAC Name(1R)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-[(1R,3R)-3-methylcyclohexyl]cyclohexane-1-carboxamide
SMILESC[C@@H]1CCC[C@@H](C2CCC(F)(F)C[C@H]2C(=O)Nc2ccnc(SN)c2)C1
InChIInChI=1S/C19H27F2N3OS/c1-12-3-2-4-13(9-12)15-5-7-19(20,21)11-16(15)18(25)24-14-6-8-23-17(10-14)26-22/h6,8,10,12-13,15-16H,2-5,7,9,11,22H2,1H3,(H,23,24,25)/t12-,13-,15?,16-/m1/s1
InChIKeyBMIKTCRWBACISK-IKCLOSNESA-N
XLogP4.86
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.86
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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Related Compounds

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
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
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-(2-aminosulfanyl-4-pyridinyl)-1-[3,4-difluoro-2-(trifluoromethyl)phenyl]-4,4-difluoropiperidine-2-carboxamide
CID 177192487
N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide
CID 177192159
(2R)-5,5-difluoro-2-(2-methylphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide
CID 177192871
2-amino-N-(2-methyl-4-pyridinyl)cyclopentane-1-carboxamide
CID 79240939
4-[(3,3-difluorocyclohexanecarbonyl)amino]pyridine-2-carboxamide
CID 177192399
2-cycloheptyl-5,5-difluoro-N-(2-methyl-6-oxo-1H-pyridin-3-yl)cyclohexane-1-carboxamide
CID 178021704

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-[(1R,3R)-3-methylcyclohexyl]cyclohexane-1-carboxamide?
The IUPAC name of (1R)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-[(1R,3R)-3-methylcyclohexyl]cyclohexane-1-carboxamide (CID 178021291) is (1R)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-[(1R,3R)-3-methylcyclohexyl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1R)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-[(1R,3R)-3-methylcyclohexyl]cyclohexane-1-carboxamide?
The canonical SMILES for (1R)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-[(1R,3R)-3-methylcyclohexyl]cyclohexane-1-carboxamide is C[C@@H]1CCC[C@@H](C2CCC(F)(F)C[C@H]2C(=O)Nc2ccnc(SN)c2)C1.
What is the InChIKey of (1R)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-[(1R,3R)-3-methylcyclohexyl]cyclohexane-1-carboxamide?
The InChIKey is BMIKTCRWBACISK-IKCLOSNESA-N. The full InChI is InChI=1S/C19H27F2N3OS/c1-12-3-2-4-13(9-12)15-5-7-19(20,21)11-16(15)18(25)24-14-6-8-23-17(10-14)26-22/h6,8,10,12-13,15-16H,2-5,7,9,11,22H2,1H3,(H,23,24,25)/t12-,13-,15?,16-/m1/s1.
What are the key properties of (1R)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-[(1R,3R)-3-methylcyclohexyl]cyclohexane-1-carboxamide?
(1R)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-[(1R,3R)-3-methylcyclohexyl]cyclohexane-1-carboxamide has a molecular weight of 383.51 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-[(1R,3R)-3-methylcyclohexyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 178021291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).