N-(3-aminosulfanylphenyl)-1-[[(1S)-3,3-difluorocyclopentyl]methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole-5-carboxamide

C19H22F4N4OS — CID 167239237

IUPACN-(3-aminosulfanylphenyl)-1-[[(1S)-3,3-difluorocyclopentyl]methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole-5-carboxamide
SMILESCc1c(C(C)(F)F)nn(C[C@H]2CCC(F)(F)C2)c1C(=O)Nc1cccc(SN)c1
InChIInChI=1S/C19H22F4N4OS/c1-11-15(17(28)25-13-4-3-5-14(8-13)29-24)27(26-16(11)18(2,20)21)10-12-6-7-19(22,23)9-12/h3-5,8,12H,6-7,9-10,24H2,1-2H3,(H,25,28)/t12-/m0/s1
InChIKeyNANAYLMGRPSNFW-LBPRGKRZSA-N
MW430.47 g/mol
LogP4.96
Rot. Bonds6

About N-(3-aminosulfanylphenyl)-1-[[(1S)-3,3-difluorocyclopentyl]methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole-5-carboxamide

N-(3-aminosulfanylphenyl)-1-[[(1S)-3,3-difluorocyclopentyl]methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole-5-carboxamide (PubChem CID 167239237) has the molecular formula C19H22F4N4OS and a molecular weight of 430.47 g/mol. Its IUPAC name is N-(3-aminosulfanylphenyl)-1-[[(1S)-3,3-difluorocyclopentyl]methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-aminosulfanylphenyl)-1-[[(1S)-3,3-difluorocyclopentyl]methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole-5-carboxamide
PubChem CID167239237
Molecular FormulaC19H22F4N4OS
Molecular Weight430.47 g/mol
Exact Mass430.15
IUPAC NameN-(3-aminosulfanylphenyl)-1-[[(1S)-3,3-difluorocyclopentyl]methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole-5-carboxamide
SMILESCc1c(C(C)(F)F)nn(C[C@H]2CCC(F)(F)C2)c1C(=O)Nc1cccc(SN)c1
InChIInChI=1S/C19H22F4N4OS/c1-11-15(17(28)25-13-4-3-5-14(8-13)29-24)27(26-16(11)18(2,20)21)10-12-6-7-19(22,23)9-12/h3-5,8,12H,6-7,9-10,24H2,1-2H3,(H,25,28)/t12-/m0/s1
InChIKeyNANAYLMGRPSNFW-LBPRGKRZSA-N
XLogP4.96
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.96
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-[(4,4-difluorocyclohexyl)methyl]-4-(difluoromethyl)-3-methylpyrazole-5-carboxamide
CID 166528879
4-chloro-1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-N-(2-methylsulfonyl-4-pyridinyl)pyrazole-5-carboxamide
CID 167334388
3-(1,1-difluoroethyl)-4-methyl-1-(spiro[2.3]hexan-6-ylmethyl)-N-(2-sulfamoyl-4-pyridinyl)pyrazole-5-carboxamide
CID 171772180
1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 166528600
1-[(3,4-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide
CID 166528599
5-[[1-[(3,3-difluorocyclopentyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-3-carboxamide
CID 172751835
N-(2-aminosulfanyl-1-hydroxypyridin-1-ium-4-yl)-3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide
CID 174241478
2-[(4,4-difluorocyclohexyl)methyl]-4,5-dimethyl-N-pyridin-4-ylpyrazole-3-carboxamide
CID 175828619
4-[[1-[[(1S)-3,3-difluorocyclopentyl]methyl]-3-(difluoromethoxy)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxamide
CID 166528645
4-[[3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carbonyl]amino]pyridine-2-carboxamide
CID 166528452
1-[(3,3-difluorocyclobutyl)methyl]-3-(1,1-difluoroethyl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800789
4-[[3-(1,1-difluoroethyl)-4-methyl-1-[[1-methyl-2-(trifluoromethyl)cyclopropyl]methyl]pyrazole-5-carbonyl]amino]pyridine-2-carboxamide
CID 171772144

Frequently Asked Questions

What is the IUPAC name of N-(3-aminosulfanylphenyl)-1-[[(1S)-3,3-difluorocyclopentyl]methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole-5-carboxamide?
The IUPAC name of N-(3-aminosulfanylphenyl)-1-[[(1S)-3,3-difluorocyclopentyl]methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole-5-carboxamide (CID 167239237) is N-(3-aminosulfanylphenyl)-1-[[(1S)-3,3-difluorocyclopentyl]methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(3-aminosulfanylphenyl)-1-[[(1S)-3,3-difluorocyclopentyl]methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(3-aminosulfanylphenyl)-1-[[(1S)-3,3-difluorocyclopentyl]methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole-5-carboxamide is Cc1c(C(C)(F)F)nn(C[C@H]2CCC(F)(F)C2)c1C(=O)Nc1cccc(SN)c1.
What is the InChIKey of N-(3-aminosulfanylphenyl)-1-[[(1S)-3,3-difluorocyclopentyl]methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole-5-carboxamide?
The InChIKey is NANAYLMGRPSNFW-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22F4N4OS/c1-11-15(17(28)25-13-4-3-5-14(8-13)29-24)27(26-16(11)18(2,20)21)10-12-6-7-19(22,23)9-12/h3-5,8,12H,6-7,9-10,24H2,1-2H3,(H,25,28)/t12-/m0/s1.
What are the key properties of N-(3-aminosulfanylphenyl)-1-[[(1S)-3,3-difluorocyclopentyl]methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole-5-carboxamide?
N-(3-aminosulfanylphenyl)-1-[[(1S)-3,3-difluorocyclopentyl]methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole-5-carboxamide has a molecular weight of 430.47 g/mol, XLogP of 4.96, 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-[[(1S)-3,3-difluorocyclopentyl]methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole-5-carboxamide is sourced from PubChem (CID 167239237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).