1-[5-cyano-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]cyclopropane-1-carboxylic acid

C25H18F4N4O6S — CID 150389172

IUPAC1-[5-cyano-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(C4(C(=O)O)CC4)nc(OS(=O)(=O)C(F)(F)F)c3C#N)cc2)c1
InChIInChI=1S/C25H18F4N4O6S/c1-13-2-7-18(26)19(10-13)32-23(36)31-15-5-3-14(4-6-15)16-11-20(24(8-9-24)22(34)35)33-21(17(16)12-30)39-40(37,38)25(27,28)29/h2-7,10-11H,8-9H2,1H3,(H,34,35)(H2,31,32,36)
InChIKeyHBIIQSHQYFQCHT-UHFFFAOYSA-N
MW578.50 g/mol
LogP5.06
Rot. Bonds7

About 1-[5-cyano-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]cyclopropane-1-carboxylic acid

1-[5-cyano-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 150389172) has the molecular formula C25H18F4N4O6S and a molecular weight of 578.50 g/mol. Its IUPAC name is 1-[5-cyano-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-cyano-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID150389172
Molecular FormulaC25H18F4N4O6S
Molecular Weight578.50 g/mol
Exact Mass578.09
IUPAC Name1-[5-cyano-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(C4(C(=O)O)CC4)nc(OS(=O)(=O)C(F)(F)F)c3C#N)cc2)c1
InChIInChI=1S/C25H18F4N4O6S/c1-13-2-7-18(26)19(10-13)32-23(36)31-15-5-3-14(4-6-15)16-11-20(24(8-9-24)22(34)35)33-21(17(16)12-30)39-40(37,38)25(27,28)29/h2-7,10-11H,8-9H2,1H3,(H,34,35)(H2,31,32,36)
InChIKeyHBIIQSHQYFQCHT-UHFFFAOYSA-N
XLogP5.06
TPSA158.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.50
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[6-tert-butyl-3-cyano-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate
CID 58751682
1-[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-1-methylpyrazolo[5,4-b]pyridin-6-yl]-N-methylcyclopropane-1-carboxamide
CID 24889618
1-[4-(3-aminoisoquinolin-5-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 73295888
1-(4-chlorophenyl)-3-(2-fluoro-5-methylphenyl)urea
CID 742689
1-[4-(3-amino-7-fluoro-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 69169305
1-[4-[4-(phenylcarbamoylamino)phenyl]-1H-pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylic acid
CID 141201305
1-(2-fluoro-5-methylphenyl)-3-(3-methylphenyl)urea
CID 6467653
1-(2-fluoro-5-methylphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111572929
1-[4-(3-amino-1,2-dihydroimidazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 89467060
[6-amino-5-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-3-pyridinyl]boronic acid
CID 131735817
1-(2-fluoro-5-methylphenyl)-3-[4-[3-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea
CID 141360769
1-[4-(3-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 25135144

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyano-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[5-cyano-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 150389172) is 1-[5-cyano-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[5-cyano-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[5-cyano-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]cyclopropane-1-carboxylic acid is Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(C4(C(=O)O)CC4)nc(OS(=O)(=O)C(F)(F)F)c3C#N)cc2)c1.
What is the InChIKey of 1-[5-cyano-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is HBIIQSHQYFQCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N4O6S/c1-13-2-7-18(26)19(10-13)32-23(36)31-15-5-3-14(4-6-15)16-11-20(24(8-9-24)22(34)35)33-21(17(16)12-30)39-40(37,38)25(27,28)29/h2-7,10-11H,8-9H2,1H3,(H,34,35)(H2,31,32,36).
What are the key properties of 1-[5-cyano-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]cyclopropane-1-carboxylic acid?
1-[5-cyano-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 578.50 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyano-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 150389172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).