N-(3-aminosulfanylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(difluoromethyl)-3-methylpyrazole-5-carboxamide

C19H22F4N4OS — CID 166528879

IUPACN-(3-aminosulfanylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(difluoromethyl)-3-methylpyrazole-5-carboxamide
SMILESCc1nn(CC2CCC(F)(F)CC2)c(C(=O)Nc2cccc(SN)c2)c1C(F)F
InChIInChI=1S/C19H22F4N4OS/c1-11-15(17(20)21)16(18(28)25-13-3-2-4-14(9-13)29-24)27(26-11)10-12-5-7-19(22,23)8-6-12/h2-4,9,12,17H,5-8,10,24H2,1H3,(H,25,28)
InChIKeyYOIOANMJLPWOPA-UHFFFAOYSA-N
MW430.47 g/mol
LogP5.17
Rot. Bonds6

About N-(3-aminosulfanylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(difluoromethyl)-3-methylpyrazole-5-carboxamide

N-(3-aminosulfanylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(difluoromethyl)-3-methylpyrazole-5-carboxamide (PubChem CID 166528879) has the molecular formula C19H22F4N4OS and a molecular weight of 430.47 g/mol. Its IUPAC name is N-(3-aminosulfanylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(difluoromethyl)-3-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-aminosulfanylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(difluoromethyl)-3-methylpyrazole-5-carboxamide
PubChem CID166528879
Molecular FormulaC19H22F4N4OS
Molecular Weight430.47 g/mol
Exact Mass430.15
IUPAC NameN-(3-aminosulfanylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(difluoromethyl)-3-methylpyrazole-5-carboxamide
SMILESCc1nn(CC2CCC(F)(F)CC2)c(C(=O)Nc2cccc(SN)c2)c1C(F)F
InChIInChI=1S/C19H22F4N4OS/c1-11-15(17(20)21)16(18(28)25-13-3-2-4-14(9-13)29-24)27(26-11)10-12-5-7-19(22,23)8-6-12/h2-4,9,12,17H,5-8,10,24H2,1H3,(H,25,28)
InChIKeyYOIOANMJLPWOPA-UHFFFAOYSA-N
XLogP5.17
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminosulfanylphenyl)-1-[[(1S)-3,3-difluorocyclopentyl]methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole-5-carboxamide
CID 167239237
2-[(4,4-difluorocyclohexyl)methyl]-4,5-dimethyl-N-pyridin-4-ylpyrazole-3-carboxamide
CID 175828619
1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 166528600
2-[(4,4-difluorocyclohexyl)methyl]-N-(2-oxo-1H-pyridin-4-yl)indazole-3-carboxamide
CID 171772015
4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide
CID 171800730
1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(2-methylsulfonyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 167239583
1-(cyclohexylmethyl)-3-methyl-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 167334327
5-[[1-[(3,3-difluorocyclopentyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-3-carboxamide
CID 172751835
7-methyl-2-(oxan-4-ylmethyl)-N-(3-sulfamoylphenyl)indazole-3-carboxamide
CID 171771986
N-(3-methylsulfonylphenyl)-2-(oxan-4-ylmethyl)indazole-3-carboxamide
CID 171772052
2-[[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-5-fluoropyridine-4-carboxamide
CID 166528850
N-(3-carbamoylphenyl)-2-(cyclopentylmethyl)-6-fluoroindazole-3-carboxamide
CID 171771928

Frequently Asked Questions

What is the IUPAC name of N-(3-aminosulfanylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(difluoromethyl)-3-methylpyrazole-5-carboxamide?
The IUPAC name of N-(3-aminosulfanylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(difluoromethyl)-3-methylpyrazole-5-carboxamide (CID 166528879) is N-(3-aminosulfanylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(difluoromethyl)-3-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(3-aminosulfanylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(difluoromethyl)-3-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(3-aminosulfanylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(difluoromethyl)-3-methylpyrazole-5-carboxamide is Cc1nn(CC2CCC(F)(F)CC2)c(C(=O)Nc2cccc(SN)c2)c1C(F)F.
What is the InChIKey of N-(3-aminosulfanylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(difluoromethyl)-3-methylpyrazole-5-carboxamide?
The InChIKey is YOIOANMJLPWOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F4N4OS/c1-11-15(17(20)21)16(18(28)25-13-3-2-4-14(9-13)29-24)27(26-11)10-12-5-7-19(22,23)8-6-12/h2-4,9,12,17H,5-8,10,24H2,1H3,(H,25,28).
What are the key properties of N-(3-aminosulfanylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(difluoromethyl)-3-methylpyrazole-5-carboxamide?
N-(3-aminosulfanylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(difluoromethyl)-3-methylpyrazole-5-carboxamide has a molecular weight of 430.47 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminosulfanylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(difluoromethyl)-3-methylpyrazole-5-carboxamide is sourced from PubChem (CID 166528879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).