N-(2,2-dimethylpropyl)-1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxamide

C26H30F3N5O5S — CID 11657142

IUPACN-(2,2-dimethylpropyl)-1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)NCC(C)(C)C)cn3)c2)cc(C(F)(F)F)cc1NS(C)(=O)=O
InChIInChI=1S/C26H30F3N5O5S/c1-15-7-8-16(9-21(15)34-13-17(12-31-34)23(35)30-14-25(2,3)4)24(36)32-19-10-18(26(27,28)29)11-20(22(19)39-5)33-40(6,37)38/h7-13,33H,14H2,1-6H3,(H,30,35)(H,32,36)
InChIKeyZUDNDNJUBSLOSA-UHFFFAOYSA-N
MW581.62 g/mol
LogP4.61
Rot. Bonds8

About N-(2,2-dimethylpropyl)-1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxamide

N-(2,2-dimethylpropyl)-1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxamide (PubChem CID 11657142) has the molecular formula C26H30F3N5O5S and a molecular weight of 581.62 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxamide
PubChem CID11657142
Molecular FormulaC26H30F3N5O5S
Molecular Weight581.62 g/mol
Exact Mass581.19
IUPAC NameN-(2,2-dimethylpropyl)-1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)NCC(C)(C)C)cn3)c2)cc(C(F)(F)F)cc1NS(C)(=O)=O
InChIInChI=1S/C26H30F3N5O5S/c1-15-7-8-16(9-21(15)34-13-17(12-31-34)23(35)30-14-25(2,3)4)24(36)32-19-10-18(26(27,28)29)11-20(22(19)39-5)33-40(6,37)38/h7-13,33H,14H2,1-6H3,(H,30,35)(H,32,36)
InChIKeyZUDNDNJUBSLOSA-UHFFFAOYSA-N
XLogP4.61
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.62
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxamide?
The IUPAC name of N-(2,2-dimethylpropyl)-1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxamide (CID 11657142) is N-(2,2-dimethylpropyl)-1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxamide is COc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)NCC(C)(C)C)cn3)c2)cc(C(F)(F)F)cc1NS(C)(=O)=O.
What is the InChIKey of N-(2,2-dimethylpropyl)-1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxamide?
The InChIKey is ZUDNDNJUBSLOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O5S/c1-15-7-8-16(9-21(15)34-13-17(12-31-34)23(35)30-14-25(2,3)4)24(36)32-19-10-18(26(27,28)29)11-20(22(19)39-5)33-40(6,37)38/h7-13,33H,14H2,1-6H3,(H,30,35)(H,32,36).
What are the key properties of N-(2,2-dimethylpropyl)-1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxamide?
N-(2,2-dimethylpropyl)-1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxamide has a molecular weight of 581.62 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 11657142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).