(1S)-N-(2-aminosulfanyl-4-pyridinyl)-3,3-difluorocyclohexane-1-carboxamide;1,2-dichlorobenzene

C18H19Cl2F2N3OS — CID 177192771

IUPAC(1S)-N-(2-aminosulfanyl-4-pyridinyl)-3,3-difluorocyclohexane-1-carboxamide;1,2-dichlorobenzene
SMILESClc1ccccc1Cl.NSc1cc(NC(=O)[C@H]2CCCC(F)(F)C2)ccn1
InChIInChI=1S/C12H15F2N3OS.C6H4Cl2/c13-12(14)4-1-2-8(7-12)11(18)17-9-3-5-16-10(6-9)19-15;7-5-3-1-2-4-6(5)8/h3,5-6,8H,1-2,4,7,15H2,(H,16,17,18);1-4H/t8-;/m0./s1
InChIKeyPQYLINXDJFVMMM-QRPNPIFTSA-N
MW434.34 g/mol
LogP5.80
Rot. Bonds3

About (1S)-N-(2-aminosulfanyl-4-pyridinyl)-3,3-difluorocyclohexane-1-carboxamide;1,2-dichlorobenzene

(1S)-N-(2-aminosulfanyl-4-pyridinyl)-3,3-difluorocyclohexane-1-carboxamide;1,2-dichlorobenzene (PubChem CID 177192771) has the molecular formula C18H19Cl2F2N3OS and a molecular weight of 434.34 g/mol. Its IUPAC name is (1S)-N-(2-aminosulfanyl-4-pyridinyl)-3,3-difluorocyclohexane-1-carboxamide;1,2-dichlorobenzene.

Molecular Properties

Compound Name(1S)-N-(2-aminosulfanyl-4-pyridinyl)-3,3-difluorocyclohexane-1-carboxamide;1,2-dichlorobenzene
PubChem CID177192771
Molecular FormulaC18H19Cl2F2N3OS
Molecular Weight434.34 g/mol
Exact Mass433.06
IUPAC Name(1S)-N-(2-aminosulfanyl-4-pyridinyl)-3,3-difluorocyclohexane-1-carboxamide;1,2-dichlorobenzene
SMILESClc1ccccc1Cl.NSc1cc(NC(=O)[C@H]2CCCC(F)(F)C2)ccn1
InChIInChI=1S/C12H15F2N3OS.C6H4Cl2/c13-12(14)4-1-2-8(7-12)11(18)17-9-3-5-16-10(6-9)19-15;7-5-3-1-2-4-6(5)8/h3,5-6,8H,1-2,4,7,15H2,(H,16,17,18);1-4H/t8-;/m0./s1
InChIKeyPQYLINXDJFVMMM-QRPNPIFTSA-N
XLogP5.80
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.34
LogP ≤ 55.80
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

4-[(3,3-difluorocyclohexanecarbonyl)amino]pyridine-2-carboxamide
CID 177192399
1,1-difluorocyclohexane;4-[[(1S)-3,3-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxamide
CID 178021073
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
(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)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexane-1-carboxamide
CID 178021144
N-(2-chloro-5-iodophenyl)-3,3-difluorocyclohexane-1-carboxamide
CID 114258882
1,2-difluoro-3-methoxybenzene;N-[2-(1,2-dihydroxyethyl)-4-pyridinyl]-3,3-difluorocyclohexane-1-carboxamide
CID 177192836
N-(2-tert-butylpyrimidin-5-yl)-3,3-difluorocyclohexane-1-carboxamide
CID 146121815
3,3-difluoro-N-(6-methyl-2-phenylpyrimidin-4-yl)cyclohexane-1-carboxamide
CID 132971349
N-(6-chloropyrazin-2-yl)-3,3-difluorocyclohexane-1-carboxamide
CID 114226828
N-(2-aminosulfanyl-4-pyridinyl)-1-[3,4-difluoro-2-(trifluoromethyl)phenyl]-4,4-difluoropiperidine-2-carboxamide
CID 177192487

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2-aminosulfanyl-4-pyridinyl)-3,3-difluorocyclohexane-1-carboxamide;1,2-dichlorobenzene?
The IUPAC name of (1S)-N-(2-aminosulfanyl-4-pyridinyl)-3,3-difluorocyclohexane-1-carboxamide;1,2-dichlorobenzene (CID 177192771) is (1S)-N-(2-aminosulfanyl-4-pyridinyl)-3,3-difluorocyclohexane-1-carboxamide;1,2-dichlorobenzene.
What is the SMILES notation for (1S)-N-(2-aminosulfanyl-4-pyridinyl)-3,3-difluorocyclohexane-1-carboxamide;1,2-dichlorobenzene?
The canonical SMILES for (1S)-N-(2-aminosulfanyl-4-pyridinyl)-3,3-difluorocyclohexane-1-carboxamide;1,2-dichlorobenzene is Clc1ccccc1Cl.NSc1cc(NC(=O)[C@H]2CCCC(F)(F)C2)ccn1.
What is the InChIKey of (1S)-N-(2-aminosulfanyl-4-pyridinyl)-3,3-difluorocyclohexane-1-carboxamide;1,2-dichlorobenzene?
The InChIKey is PQYLINXDJFVMMM-QRPNPIFTSA-N. The full InChI is InChI=1S/C12H15F2N3OS.C6H4Cl2/c13-12(14)4-1-2-8(7-12)11(18)17-9-3-5-16-10(6-9)19-15;7-5-3-1-2-4-6(5)8/h3,5-6,8H,1-2,4,7,15H2,(H,16,17,18);1-4H/t8-;/m0./s1.
What are the key properties of (1S)-N-(2-aminosulfanyl-4-pyridinyl)-3,3-difluorocyclohexane-1-carboxamide;1,2-dichlorobenzene?
(1S)-N-(2-aminosulfanyl-4-pyridinyl)-3,3-difluorocyclohexane-1-carboxamide;1,2-dichlorobenzene has a molecular weight of 434.34 g/mol, XLogP of 5.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(2-aminosulfanyl-4-pyridinyl)-3,3-difluorocyclohexane-1-carboxamide;1,2-dichlorobenzene is sourced from PubChem (CID 177192771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).