1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-[2-(sulfonylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C26H17F4N7O3S — CID 91475214

IUPAC1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-[2-(sulfonylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNc1n[nH]c(-c2cccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C=S(=O)=O)cc3F)c2)n1
InChIInChI=1S/C26H17F4N7O3S/c27-19-11-14(18-7-2-1-4-16(18)13-41(39)40)8-9-20(19)32-24(38)21-12-22(26(28,29)30)36-37(21)17-6-3-5-15(10-17)23-33-25(31)35-34-23/h1-13H,(H,32,38)(H3,31,33,34,35)
InChIKeyBIBBFRSNWLTTBE-UHFFFAOYSA-N
MW583.53 g/mol
LogP4.35
Rot. Bonds6

About 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-[2-(sulfonylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-[2-(sulfonylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 91475214) has the molecular formula C26H17F4N7O3S and a molecular weight of 583.53 g/mol. Its IUPAC name is 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-[2-(sulfonylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-[2-(sulfonylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID91475214
Molecular FormulaC26H17F4N7O3S
Molecular Weight583.53 g/mol
Exact Mass583.10
IUPAC Name1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-[2-(sulfonylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNc1n[nH]c(-c2cccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C=S(=O)=O)cc3F)c2)n1
InChIInChI=1S/C26H17F4N7O3S/c27-19-11-14(18-7-2-1-4-16(18)13-41(39)40)8-9-20(19)32-24(38)21-12-22(26(28,29)30)36-37(21)17-6-3-5-15(10-17)23-33-25(31)35-34-23/h1-13H,(H,32,38)(H3,31,33,34,35)
InChIKeyBIBBFRSNWLTTBE-UHFFFAOYSA-N
XLogP4.35
TPSA148.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.53
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-[2-(sulfonylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-[2-(sulfonylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 91475214) is 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-[2-(sulfonylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-[2-(sulfonylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-[2-(sulfonylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Nc1n[nH]c(-c2cccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C=S(=O)=O)cc3F)c2)n1.
What is the InChIKey of 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-[2-(sulfonylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is BIBBFRSNWLTTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4N7O3S/c27-19-11-14(18-7-2-1-4-16(18)13-41(39)40)8-9-20(19)32-24(38)21-12-22(26(28,29)30)36-37(21)17-6-3-5-15(10-17)23-33-25(31)35-34-23/h1-13H,(H,32,38)(H3,31,33,34,35).
What are the key properties of 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-[2-(sulfonylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-[2-(sulfonylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 583.53 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-[2-(sulfonylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 91475214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).