N-[4-[N-(3-aminopropyl)-S-methylsulfonimidoyl]-3-methylphenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid

C24H28F3N7O4S — CID 157326134

IUPACN-[4-[N-(3-aminopropyl)-S-methylsulfonimidoyl]-3-methylphenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid
SMILESC#CCn1cc(-c2cnc(C(=O)Nc3ccc(S(C)(=O)=NCCCN)c(C)c3)n2C)c(C(F)(F)F)n1.O=CO
InChIInChI=1S/C23H26F3N7O2S.CH2O2/c1-5-11-33-14-17(20(31-33)23(24,25)26)18-13-28-21(32(18)3)22(34)30-16-7-8-19(15(2)12-16)36(4,35)29-10-6-9-27;2-1-3/h1,7-8,12-14H,6,9-11,27H2,2-4H3,(H,30,34);1H,(H,2,3)
InChIKeyBESWEWLGFSDUNR-UHFFFAOYSA-N
MW567.59 g/mol
LogP3.00
Rot. Bonds8

About N-[4-[N-(3-aminopropyl)-S-methylsulfonimidoyl]-3-methylphenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid

N-[4-[N-(3-aminopropyl)-S-methylsulfonimidoyl]-3-methylphenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid (PubChem CID 157326134) has the molecular formula C24H28F3N7O4S and a molecular weight of 567.59 g/mol. Its IUPAC name is N-[4-[N-(3-aminopropyl)-S-methylsulfonimidoyl]-3-methylphenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid.

Molecular Properties

Compound NameN-[4-[N-(3-aminopropyl)-S-methylsulfonimidoyl]-3-methylphenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid
PubChem CID157326134
Molecular FormulaC24H28F3N7O4S
Molecular Weight567.59 g/mol
Exact Mass567.19
IUPAC NameN-[4-[N-(3-aminopropyl)-S-methylsulfonimidoyl]-3-methylphenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid
SMILESC#CCn1cc(-c2cnc(C(=O)Nc3ccc(S(C)(=O)=NCCCN)c(C)c3)n2C)c(C(F)(F)F)n1.O=CO
InChIInChI=1S/C23H26F3N7O2S.CH2O2/c1-5-11-33-14-17(20(31-33)23(24,25)26)18-13-28-21(32(18)3)22(34)30-16-7-8-19(15(2)12-16)36(4,35)29-10-6-9-27;2-1-3/h1,7-8,12-14H,6,9-11,27H2,2-4H3,(H,30,34);1H,(H,2,3)
InChIKeyBESWEWLGFSDUNR-UHFFFAOYSA-N
XLogP3.00
TPSA157.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.59
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(3-aminopropylamino)-hydroxymethyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
CID 155120568
(2,2,2-trifluoroacetyl) 2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoate
CID 155098500
N-[3-chloro-4-[2-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
CID 155690590
N-[4-[2-[(2S)-2-aminopropoxy]ethylcarbamoyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 161265217
N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
CID 155098223
4-[2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]-N-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxamide;hydrochloride
CID 155098594
N-[4-(5-aminopentylcarbamoyl)-3-chlorophenyl]-5-[1-(2-fluoroprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride
CID 155098600
N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
CID 155098479
N-[4-(4-aminobutylcarbamoyl)-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
CID 155098429
N-(4-carbamoyl-3-ethylphenyl)-5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 155119340
tert-butyl 4-[4-[2-chloro-4-[[5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 155098804
N-[4-[[3-[[(2R)-2-aminopropanoyl]amino]cyclobutyl]carbamoyl]-3-chlorophenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 155098114

Frequently Asked Questions

What is the IUPAC name of N-[4-[N-(3-aminopropyl)-S-methylsulfonimidoyl]-3-methylphenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid?
The IUPAC name of N-[4-[N-(3-aminopropyl)-S-methylsulfonimidoyl]-3-methylphenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid (CID 157326134) is N-[4-[N-(3-aminopropyl)-S-methylsulfonimidoyl]-3-methylphenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid.
What is the SMILES notation for N-[4-[N-(3-aminopropyl)-S-methylsulfonimidoyl]-3-methylphenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid?
The canonical SMILES for N-[4-[N-(3-aminopropyl)-S-methylsulfonimidoyl]-3-methylphenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid is C#CCn1cc(-c2cnc(C(=O)Nc3ccc(S(C)(=O)=NCCCN)c(C)c3)n2C)c(C(F)(F)F)n1.O=CO.
What is the InChIKey of N-[4-[N-(3-aminopropyl)-S-methylsulfonimidoyl]-3-methylphenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid?
The InChIKey is BESWEWLGFSDUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O2S.CH2O2/c1-5-11-33-14-17(20(31-33)23(24,25)26)18-13-28-21(32(18)3)22(34)30-16-7-8-19(15(2)12-16)36(4,35)29-10-6-9-27;2-1-3/h1,7-8,12-14H,6,9-11,27H2,2-4H3,(H,30,34);1H,(H,2,3).
What are the key properties of N-[4-[N-(3-aminopropyl)-S-methylsulfonimidoyl]-3-methylphenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid?
N-[4-[N-(3-aminopropyl)-S-methylsulfonimidoyl]-3-methylphenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid has a molecular weight of 567.59 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N-(3-aminopropyl)-S-methylsulfonimidoyl]-3-methylphenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid is sourced from PubChem (CID 157326134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).