1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide

C27H35FN6O5S — CID 10099619

IUPAC1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
SMILESCOc1c(NC(=O)c2ccc(F)c(-n3cc(C(=O)NCC(C)(C)C)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C27H35FN6O5S/c1-26(2,3)15-29-25(36)21-14-34(33-31-21)22-11-16(9-10-18(22)28)24(35)30-19-12-17(27(4,5)6)13-20(23(19)39-7)32-40(8,37)38/h9-14,32H,15H2,1-8H3,(H,29,36)(H,30,35)
InChIKeyBSCPSIHMYYIRHZ-UHFFFAOYSA-N
MW574.68 g/mol
LogP4.11
Rot. Bonds8

About 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide

1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide (PubChem CID 10099619) has the molecular formula C27H35FN6O5S and a molecular weight of 574.68 g/mol. Its IUPAC name is 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
PubChem CID10099619
Molecular FormulaC27H35FN6O5S
Molecular Weight574.68 g/mol
Exact Mass574.24
IUPAC Name1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
SMILESCOc1c(NC(=O)c2ccc(F)c(-n3cc(C(=O)NCC(C)(C)C)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C27H35FN6O5S/c1-26(2,3)15-29-25(36)21-14-34(33-31-21)22-11-16(9-10-18(22)28)24(35)30-19-12-17(27(4,5)6)13-20(23(19)39-7)32-40(8,37)38/h9-14,32H,15H2,1-8H3,(H,29,36)(H,30,35)
InChIKeyBSCPSIHMYYIRHZ-UHFFFAOYSA-N
XLogP4.11
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?
The IUPAC name of 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide (CID 10099619) is 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide is COc1c(NC(=O)c2ccc(F)c(-n3cc(C(=O)NCC(C)(C)C)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?
The InChIKey is BSCPSIHMYYIRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O5S/c1-26(2,3)15-29-25(36)21-14-34(33-31-21)22-11-16(9-10-18(22)28)24(35)30-19-12-17(27(4,5)6)13-20(23(19)39-7)32-40(8,37)38/h9-14,32H,15H2,1-8H3,(H,29,36)(H,30,35).
What are the key properties of 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?
1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide has a molecular weight of 574.68 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 10099619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).