N-(2-aminosulfanyl-1-hydroxypyridin-1-ium-4-yl)-3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide

C18H22F4N5O2S+ — CID 174241478

IUPACN-(2-aminosulfanyl-1-hydroxypyridin-1-ium-4-yl)-3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide
SMILESCc1c(C(C)(F)F)nn(CC2(C)CC(F)(F)C2)c1C(=O)Nc1cc[n+](O)c(SN)c1
InChIInChI=1S/C18H21F4N5O2S/c1-10-13(15(28)24-11-4-5-27(29)12(6-11)30-23)26(25-14(10)17(3,19)20)9-16(2)7-18(21,22)8-16/h4-6,29H,7-9,23H2,1-3H3/p+1
InChIKeyKOPGVSPBFCDCAW-UHFFFAOYSA-O
MW448.47 g/mol
LogP3.48
Rot. Bonds6

About N-(2-aminosulfanyl-1-hydroxypyridin-1-ium-4-yl)-3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide

N-(2-aminosulfanyl-1-hydroxypyridin-1-ium-4-yl)-3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide (PubChem CID 174241478) has the molecular formula C18H22F4N5O2S+ and a molecular weight of 448.47 g/mol. Its IUPAC name is N-(2-aminosulfanyl-1-hydroxypyridin-1-ium-4-yl)-3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-aminosulfanyl-1-hydroxypyridin-1-ium-4-yl)-3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide
PubChem CID174241478
Molecular FormulaC18H22F4N5O2S+
Molecular Weight448.47 g/mol
Exact Mass448.14
IUPAC NameN-(2-aminosulfanyl-1-hydroxypyridin-1-ium-4-yl)-3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide
SMILESCc1c(C(C)(F)F)nn(CC2(C)CC(F)(F)C2)c1C(=O)Nc1cc[n+](O)c(SN)c1
InChIInChI=1S/C18H21F4N5O2S/c1-10-13(15(28)24-11-4-5-27(29)12(6-11)30-23)26(25-14(10)17(3,19)20)9-16(2)7-18(21,22)8-16/h4-6,29H,7-9,23H2,1-3H3/p+1
InChIKeyKOPGVSPBFCDCAW-UHFFFAOYSA-O
XLogP3.48
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carbonyl]amino]pyridine-2-carboxamide
CID 166528452
3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-methoxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 174241428
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluorocyclopropyl)-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 174241390
3-(3,3-difluorocyclopentyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 174241382
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-N-(2-methylsulfanyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800820
N-(3-aminosulfanylphenyl)-1-[[(1S)-3,3-difluorocyclopentyl]methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole-5-carboxamide
CID 167239237
4-[[3-(1,1-difluoroethyl)-4-methyl-1-[[1-methyl-2-(trifluoromethyl)cyclopropyl]methyl]pyrazole-5-carbonyl]amino]pyridine-2-carboxamide
CID 171772144
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)pyridin-1-ium-4-yl]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 174241387
ethyl 3-(1,1-difluoroethyl)-1-[(4,4-difluoro-1-methylcyclohexyl)methyl]-4-methylpyrazole-5-carboxylate
CID 171800500
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800833
3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(2-dimethylphosphoryl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171772329
tert-butyl N-tert-butyl-N-[[4-[[3-(1,1-difluoroethyl)-1-[(1-methoxycyclopropyl)methyl]-4-methylpyrazole-5-carbonyl]amino]-2-pyridinyl]sulfanyl]carbamate
CID 167239813

Frequently Asked Questions

What is the IUPAC name of N-(2-aminosulfanyl-1-hydroxypyridin-1-ium-4-yl)-3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide?
The IUPAC name of 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) is N-(2-aminosulfanyl-1-hydroxypyridin-1-ium-4-yl)-3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(2-aminosulfanyl-1-hydroxypyridin-1-ium-4-yl)-3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(2-aminosulfanyl-1-hydroxypyridin-1-ium-4-yl)-3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide is Cc1c(C(C)(F)F)nn(CC2(C)CC(F)(F)C2)c1C(=O)Nc1cc[n+](O)c(SN)c1.
What is the InChIKey of N-(2-aminosulfanyl-1-hydroxypyridin-1-ium-4-yl)-3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide?
The InChIKey is KOPGVSPBFCDCAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21F4N5O2S/c1-10-13(15(28)24-11-4-5-27(29)12(6-11)30-23)26(25-14(10)17(3,19)20)9-16(2)7-18(21,22)8-16/h4-6,29H,7-9,23H2,1-3H3/p+1.
What are the key properties of N-(2-aminosulfanyl-1-hydroxypyridin-1-ium-4-yl)-3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide?
N-(2-aminosulfanyl-1-hydroxypyridin-1-ium-4-yl)-3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide has a molecular weight of 448.47 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminosulfanyl-1-hydroxypyridin-1-ium-4-yl)-3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide is sourced from PubChem (CID 174241478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).