1-tert-butyl-3-[4-(difluoromethylsulfinylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-N-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide

C28H27F6N7O3S — CID 168945644

IUPAC1-tert-butyl-3-[4-(difluoromethylsulfinylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-N-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide
SMILESCNC(=O)c1c(-c2ccc(NS(=O)C(F)F)c(OCc3ccc(F)cc3)c2)nn(C(C)(C)C)c1Nc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C28H27F6N7O3S/c1-27(2,3)41-24(38-21-13-36-20(12-37-21)28(32,33)34)22(25(42)35-4)23(39-41)16-7-10-18(40-45(43)26(30)31)19(11-16)44-14-15-5-8-17(29)9-6-15/h5-13,26,40H,14H2,1-4H3,(H,35,42)(H,37,38)
InChIKeyHNPJXCXNIYFFJS-UHFFFAOYSA-N
MW655.63 g/mol
LogP6.23
Rot. Bonds10

About 1-tert-butyl-3-[4-(difluoromethylsulfinylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-N-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide

1-tert-butyl-3-[4-(difluoromethylsulfinylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-N-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide (PubChem CID 168945644) has the molecular formula C28H27F6N7O3S and a molecular weight of 655.63 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-(difluoromethylsulfinylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-N-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-3-[4-(difluoromethylsulfinylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-N-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide
PubChem CID168945644
Molecular FormulaC28H27F6N7O3S
Molecular Weight655.63 g/mol
Exact Mass655.18
IUPAC Name1-tert-butyl-3-[4-(difluoromethylsulfinylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-N-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide
SMILESCNC(=O)c1c(-c2ccc(NS(=O)C(F)F)c(OCc3ccc(F)cc3)c2)nn(C(C)(C)C)c1Nc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C28H27F6N7O3S/c1-27(2,3)41-24(38-21-13-36-20(12-37-21)28(32,33)34)22(25(42)35-4)23(39-41)16-7-10-18(40-45(43)26(30)31)19(11-16)44-14-15-5-8-17(29)9-6-15/h5-13,26,40H,14H2,1-4H3,(H,35,42)(H,37,38)
InChIKeyHNPJXCXNIYFFJS-UHFFFAOYSA-N
XLogP6.23
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.63
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(4-amino-7-methylfuro[3,2-c]pyridin-3-yl)-2-[(4-fluorophenyl)methoxy]phenyl]-1,1-difluoromethanesulfinamide
CID 168946023
5-[4-(ethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-3-[(5-methylpyrazin-2-yl)amino]-1H-pyrazole-4-carboxamide
CID 166905167
3-amino-4-[(4-fluorophenyl)methoxy]-N-methylbenzamide
CID 82070222
N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)-2-[(4-fluorophenyl)methoxy]phenyl]-2,2,2-trifluoroethanesulfinamide
CID 168945195
N-[4-amino-3-[4-(ethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]acetamide
CID 168945293
N-[4-(3-amino-1H-indazol-4-yl)-2-[(4-fluorophenyl)methoxy]phenyl]ethanesulfinamide
CID 168945299
dimethyl 3-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388460
3-[(5-cyclopropylpyrazin-2-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide
CID 175430511
5-[(4-fluorophenyl)methoxy]-N,1-dimethyl-4-oxopyridine-2-carboxamide
CID 42441092
2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxy]-N-methyl-6-morpholin-4-yl-1-benzofuran-3-carboxamide
CID 10074312
3-[(4-fluorophenyl)methoxy]-5-hydroxy-N-methylbenzamide
CID 144990998
5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[(5-methoxy-1-methylpyrazol-3-yl)amino]-1H-pyrazole-4-carboxamide
CID 175430517

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-(difluoromethylsulfinylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-N-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-3-[4-(difluoromethylsulfinylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-N-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide (CID 168945644) is 1-tert-butyl-3-[4-(difluoromethylsulfinylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-N-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-3-[4-(difluoromethylsulfinylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-N-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-3-[4-(difluoromethylsulfinylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-N-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide is CNC(=O)c1c(-c2ccc(NS(=O)C(F)F)c(OCc3ccc(F)cc3)c2)nn(C(C)(C)C)c1Nc1cnc(C(F)(F)F)cn1.
What is the InChIKey of 1-tert-butyl-3-[4-(difluoromethylsulfinylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-N-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide?
The InChIKey is HNPJXCXNIYFFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F6N7O3S/c1-27(2,3)41-24(38-21-13-36-20(12-37-21)28(32,33)34)22(25(42)35-4)23(39-41)16-7-10-18(40-45(43)26(30)31)19(11-16)44-14-15-5-8-17(29)9-6-15/h5-13,26,40H,14H2,1-4H3,(H,35,42)(H,37,38).
What are the key properties of 1-tert-butyl-3-[4-(difluoromethylsulfinylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-N-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide?
1-tert-butyl-3-[4-(difluoromethylsulfinylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-N-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide has a molecular weight of 655.63 g/mol, XLogP of 6.23, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-(difluoromethylsulfinylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-N-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 168945644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).