N-(1-aminosulfanyl-2-iminopropyl)-3-fluoro-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide

C17H19F4N5OS — CID 123728870

IUPACN-(1-aminosulfanyl-2-iminopropyl)-3-fluoro-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
SMILES[H]/N=C(\C)C(NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2C(C)C)c(F)c1)SN
InChIInChI=1S/C17H19F4N5OS/c1-8(2)26-13(7-14(25-26)17(19,20)21)11-5-4-10(6-12(11)18)15(27)24-16(28-23)9(3)22/h4-8,16,22H,23H2,1-3H3,(H,24,27)/b22-9+
InChIKeyMEVYJENWIVOZMY-LSFURLLWSA-N
MW417.43 g/mol
LogP3.99
Rot. Bonds6

About N-(1-aminosulfanyl-2-iminopropyl)-3-fluoro-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide

N-(1-aminosulfanyl-2-iminopropyl)-3-fluoro-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide (PubChem CID 123728870) has the molecular formula C17H19F4N5OS and a molecular weight of 417.43 g/mol. Its IUPAC name is N-(1-aminosulfanyl-2-iminopropyl)-3-fluoro-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-(1-aminosulfanyl-2-iminopropyl)-3-fluoro-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
PubChem CID123728870
Molecular FormulaC17H19F4N5OS
Molecular Weight417.43 g/mol
Exact Mass417.12
IUPAC NameN-(1-aminosulfanyl-2-iminopropyl)-3-fluoro-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
SMILES[H]/N=C(\C)C(NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2C(C)C)c(F)c1)SN
InChIInChI=1S/C17H19F4N5OS/c1-8(2)26-13(7-14(25-26)17(19,20)21)11-5-4-10(6-12(11)18)15(27)24-16(28-23)9(3)22/h4-8,16,22H,23H2,1-3H3,(H,24,27)/b22-9+
InChIKeyMEVYJENWIVOZMY-LSFURLLWSA-N
XLogP3.99
TPSA96.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-propan-2-yl-3-(trifluoromethyl)pyrazole-5-carboximidate
CID 121210662
3-(1,1-difluoroethyl)-N-(3-iminobutan-2-yl)benzamide
CID 155303825
2-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide
CID 175826085
2-fluoro-N-[4-nitro-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzamide
CID 56847787
N-[1-(4-aminosulfanyl-2-fluoro-5-methylphenyl)ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)quinoline-6-carboxamide
CID 143579750
3,4-difluoro-N-(3-oxobutan-2-yl)benzamide
CID 64996859
N-(2-cyano-3-methylbutan-2-yl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139464893
3-amino-N-(1-benzofuran-2-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 54596347
2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid
CID 119188115
N-(1-cyanoethyl)-3,4-difluorobenzamide
CID 61119063
(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 42255657
N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethyl)benzamide
CID 61121266

Frequently Asked Questions

What is the IUPAC name of N-(1-aminosulfanyl-2-iminopropyl)-3-fluoro-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
The IUPAC name of N-(1-aminosulfanyl-2-iminopropyl)-3-fluoro-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide (CID 123728870) is N-(1-aminosulfanyl-2-iminopropyl)-3-fluoro-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide.
What is the SMILES notation for N-(1-aminosulfanyl-2-iminopropyl)-3-fluoro-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
The canonical SMILES for N-(1-aminosulfanyl-2-iminopropyl)-3-fluoro-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide is [H]/N=C(\C)C(NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2C(C)C)c(F)c1)SN.
What is the InChIKey of N-(1-aminosulfanyl-2-iminopropyl)-3-fluoro-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
The InChIKey is MEVYJENWIVOZMY-LSFURLLWSA-N. The full InChI is InChI=1S/C17H19F4N5OS/c1-8(2)26-13(7-14(25-26)17(19,20)21)11-5-4-10(6-12(11)18)15(27)24-16(28-23)9(3)22/h4-8,16,22H,23H2,1-3H3,(H,24,27)/b22-9+.
What are the key properties of N-(1-aminosulfanyl-2-iminopropyl)-3-fluoro-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
N-(1-aminosulfanyl-2-iminopropyl)-3-fluoro-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide has a molecular weight of 417.43 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminosulfanyl-2-iminopropyl)-3-fluoro-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide is sourced from PubChem (CID 123728870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).