3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide

C26H27F3N6O5S — CID 166905099

IUPAC3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide
SMILESC[C@H](Oc1cc(-c2[nH]nc(Nc3cc(C(C)(C)C)on3)c2C(N)=O)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C26H27F3N6O5S/c1-13(14-5-8-16(27)9-6-14)39-18-11-15(7-10-17(18)35-41(37,38)25(28)29)22-21(23(30)36)24(33-32-22)31-20-12-19(40-34-20)26(2,3)4/h5-13,25,35H,1-4H3,(H2,30,36)(H2,31,32,33,34)/t13-/m0/s1
InChIKeyDVPOOZVGNBNEJW-ZDUSSCGKSA-N
MW592.60 g/mol
LogP5.45
Rot. Bonds10

About 3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide

3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide (PubChem CID 166905099) has the molecular formula C26H27F3N6O5S and a molecular weight of 592.60 g/mol. Its IUPAC name is 3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide
PubChem CID166905099
Molecular FormulaC26H27F3N6O5S
Molecular Weight592.60 g/mol
Exact Mass592.17
IUPAC Name3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide
SMILESC[C@H](Oc1cc(-c2[nH]nc(Nc3cc(C(C)(C)C)on3)c2C(N)=O)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C26H27F3N6O5S/c1-13(14-5-8-16(27)9-6-14)39-18-11-15(7-10-17(18)35-41(37,38)25(28)29)22-21(23(30)36)24(33-32-22)31-20-12-19(40-34-20)26(2,3)4/h5-13,25,35H,1-4H3,(H2,30,36)(H2,31,32,33,34)/t13-/m0/s1
InChIKeyDVPOOZVGNBNEJW-ZDUSSCGKSA-N
XLogP5.45
TPSA165.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.60
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide (CID 166905099) is 3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide is C[C@H](Oc1cc(-c2[nH]nc(Nc3cc(C(C)(C)C)on3)c2C(N)=O)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1.
What is the InChIKey of 3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide?
The InChIKey is DVPOOZVGNBNEJW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H27F3N6O5S/c1-13(14-5-8-16(27)9-6-14)39-18-11-15(7-10-17(18)35-41(37,38)25(28)29)22-21(23(30)36)24(33-32-22)31-20-12-19(40-34-20)26(2,3)4/h5-13,25,35H,1-4H3,(H2,30,36)(H2,31,32,33,34)/t13-/m0/s1.
What are the key properties of 3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide?
3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 592.60 g/mol, XLogP of 5.45, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 166905099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).