trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[1-methyl-4-(4-methylsulfanylphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide

C20H22F2N4OS — CID 23648456

IUPACtrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[1-methyl-4-(4-methylsulfanylphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide
SMILESCSc1ccc(-c2cn(C)nc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C20H22F2N4OS/c1-26-12-17(13-3-5-14(28-2)6-4-13)18(25-26)15-7-8-20(21,22)11-16(15)19(27)24-10-9-23/h3-6,12,15-16H,7-8,10-11H2,1-2H3,(H,24,27)/t15-,16-/m1/s1
InChIKeyHKMXKYIDIHEDMF-HZPDHXFCSA-N
MW404.49 g/mol
LogP3.97
Rot. Bonds5

About trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[1-methyl-4-(4-methylsulfanylphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[1-methyl-4-(4-methylsulfanylphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 23648456) has the molecular formula C20H22F2N4OS and a molecular weight of 404.49 g/mol. Its IUPAC name is trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[1-methyl-4-(4-methylsulfanylphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[1-methyl-4-(4-methylsulfanylphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide
PubChem CID23648456
Molecular FormulaC20H22F2N4OS
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Nametrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[1-methyl-4-(4-methylsulfanylphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide
SMILESCSc1ccc(-c2cn(C)nc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C20H22F2N4OS/c1-26-12-17(13-3-5-14(28-2)6-4-13)18(25-26)15-7-8-20(21,22)11-16(15)19(27)24-10-9-23/h3-6,12,15-16H,7-8,10-11H2,1-2H3,(H,24,27)/t15-,16-/m1/s1
InChIKeyHKMXKYIDIHEDMF-HZPDHXFCSA-N
XLogP3.97
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[1-methyl-4-(4-methylsulfanylphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[1-methyl-4-(4-methylsulfanylphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide (CID 23648456) is trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[1-methyl-4-(4-methylsulfanylphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[1-methyl-4-(4-methylsulfanylphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[1-methyl-4-(4-methylsulfanylphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide is CSc1ccc(-c2cn(C)nc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1.
What is the InChIKey of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[1-methyl-4-(4-methylsulfanylphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide?
The InChIKey is HKMXKYIDIHEDMF-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H22F2N4OS/c1-26-12-17(13-3-5-14(28-2)6-4-13)18(25-26)15-7-8-20(21,22)11-16(15)19(27)24-10-9-23/h3-6,12,15-16H,7-8,10-11H2,1-2H3,(H,24,27)/t15-,16-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[1-methyl-4-(4-methylsulfanylphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[1-methyl-4-(4-methylsulfanylphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[1-methyl-4-(4-methylsulfanylphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 23648456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).