5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[(5-methoxy-1-methylpyrazol-3-yl)amino]-1H-pyrazole-4-carboxamide

C24H24F3N7O5S — CID 175430517

IUPAC5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[(5-methoxy-1-methylpyrazol-3-yl)amino]-1H-pyrazole-4-carboxamide
SMILESCOc1cc(Nc2n[nH]c(-c3ccc(NS(=O)(=O)C(F)F)c(OCCc4ccc(F)cc4)c3)c2C(N)=O)nn1C
InChIInChI=1S/C24H24F3N7O5S/c1-34-19(38-2)12-18(32-34)29-23-20(22(28)35)21(30-31-23)14-5-8-16(33-40(36,37)24(26)27)17(11-14)39-10-9-13-3-6-15(25)7-4-13/h3-8,11-12,24,33H,9-10H2,1-2H3,(H2,28,35)(H2,29,30,31,32)
InChIKeyJGMBMUXCYXSQNH-UHFFFAOYSA-N
MW579.56 g/mol
LogP3.39
Rot. Bonds12

About 5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[(5-methoxy-1-methylpyrazol-3-yl)amino]-1H-pyrazole-4-carboxamide

5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[(5-methoxy-1-methylpyrazol-3-yl)amino]-1H-pyrazole-4-carboxamide (PubChem CID 175430517) has the molecular formula C24H24F3N7O5S and a molecular weight of 579.56 g/mol. Its IUPAC name is 5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[(5-methoxy-1-methylpyrazol-3-yl)amino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[(5-methoxy-1-methylpyrazol-3-yl)amino]-1H-pyrazole-4-carboxamide
PubChem CID175430517
Molecular FormulaC24H24F3N7O5S
Molecular Weight579.56 g/mol
Exact Mass579.15
IUPAC Name5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[(5-methoxy-1-methylpyrazol-3-yl)amino]-1H-pyrazole-4-carboxamide
SMILESCOc1cc(Nc2n[nH]c(-c3ccc(NS(=O)(=O)C(F)F)c(OCCc4ccc(F)cc4)c3)c2C(N)=O)nn1C
InChIInChI=1S/C24H24F3N7O5S/c1-34-19(38-2)12-18(32-34)29-23-20(22(28)35)21(30-31-23)14-5-8-16(33-40(36,37)24(26)27)17(11-14)39-10-9-13-3-6-15(25)7-4-13/h3-8,11-12,24,33H,9-10H2,1-2H3,(H2,28,35)(H2,29,30,31,32)
InChIKeyJGMBMUXCYXSQNH-UHFFFAOYSA-N
XLogP3.39
TPSA166.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.56
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[(5-methoxy-1-methylpyrazol-3-yl)amino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[(5-methoxy-1-methylpyrazol-3-yl)amino]-1H-pyrazole-4-carboxamide (CID 175430517) is 5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[(5-methoxy-1-methylpyrazol-3-yl)amino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[(5-methoxy-1-methylpyrazol-3-yl)amino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[(5-methoxy-1-methylpyrazol-3-yl)amino]-1H-pyrazole-4-carboxamide is COc1cc(Nc2n[nH]c(-c3ccc(NS(=O)(=O)C(F)F)c(OCCc4ccc(F)cc4)c3)c2C(N)=O)nn1C.
What is the InChIKey of 5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[(5-methoxy-1-methylpyrazol-3-yl)amino]-1H-pyrazole-4-carboxamide?
The InChIKey is JGMBMUXCYXSQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O5S/c1-34-19(38-2)12-18(32-34)29-23-20(22(28)35)21(30-31-23)14-5-8-16(33-40(36,37)24(26)27)17(11-14)39-10-9-13-3-6-15(25)7-4-13/h3-8,11-12,24,33H,9-10H2,1-2H3,(H2,28,35)(H2,29,30,31,32).
What are the key properties of 5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[(5-methoxy-1-methylpyrazol-3-yl)amino]-1H-pyrazole-4-carboxamide?
5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[(5-methoxy-1-methylpyrazol-3-yl)amino]-1H-pyrazole-4-carboxamide has a molecular weight of 579.56 g/mol, XLogP of 3.39, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[(5-methoxy-1-methylpyrazol-3-yl)amino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 175430517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).