8-(2,4-difluorophenyl)-15-methyl-N-(1-methylcyclopropyl)-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-9-carboxamide

C28H26F2N4O4S — CID 118863322

IUPAC8-(2,4-difluorophenyl)-15-methyl-N-(1-methylcyclopropyl)-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-9-carboxamide
SMILESCn1cc2c3c(c[nH]c3c1=O)C(C(=O)NC1(C)CC1)N(c1ccc(F)cc1F)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C28H26F2N4O4S/c1-28(8-9-28)32-26(35)25-18-12-31-24-23(18)19(13-33(2)27(24)36)17-10-15(14-39(3,37)38)4-6-21(17)34(25)22-7-5-16(29)11-20(22)30/h4-7,10-13,25,31H,8-9,14H2,1-3H3,(H,32,35)
InChIKeyWZRDINFUSWCJJE-UHFFFAOYSA-N
MW552.60 g/mol
LogP4.22
Rot. Bonds5

About 8-(2,4-difluorophenyl)-15-methyl-N-(1-methylcyclopropyl)-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-9-carboxamide

8-(2,4-difluorophenyl)-15-methyl-N-(1-methylcyclopropyl)-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-9-carboxamide (PubChem CID 118863322) has the molecular formula C28H26F2N4O4S and a molecular weight of 552.60 g/mol. Its IUPAC name is 8-(2,4-difluorophenyl)-15-methyl-N-(1-methylcyclopropyl)-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-9-carboxamide.

Molecular Properties

Compound Name8-(2,4-difluorophenyl)-15-methyl-N-(1-methylcyclopropyl)-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-9-carboxamide
PubChem CID118863322
Molecular FormulaC28H26F2N4O4S
Molecular Weight552.60 g/mol
Exact Mass552.16
IUPAC Name8-(2,4-difluorophenyl)-15-methyl-N-(1-methylcyclopropyl)-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-9-carboxamide
SMILESCn1cc2c3c(c[nH]c3c1=O)C(C(=O)NC1(C)CC1)N(c1ccc(F)cc1F)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C28H26F2N4O4S/c1-28(8-9-28)32-26(35)25-18-12-31-24-23(18)19(13-33(2)27(24)36)17-10-15(14-39(3,37)38)4-6-21(17)34(25)22-7-5-16(29)11-20(22)30/h4-7,10-13,25,31H,8-9,14H2,1-3H3,(H,32,35)
InChIKeyWZRDINFUSWCJJE-UHFFFAOYSA-N
XLogP4.22
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.60
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-(2,4-difluorophenyl)-15-methyl-N-(1-methylcyclopropyl)-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2,4-difluorophenyl)-15-methyl-N-(1-methylcyclopropyl)-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-9-carboxamide?
The IUPAC name of 8-(2,4-difluorophenyl)-15-methyl-N-(1-methylcyclopropyl)-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-9-carboxamide (CID 118863322) is 8-(2,4-difluorophenyl)-15-methyl-N-(1-methylcyclopropyl)-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-9-carboxamide.
What is the SMILES notation for 8-(2,4-difluorophenyl)-15-methyl-N-(1-methylcyclopropyl)-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-9-carboxamide?
The canonical SMILES for 8-(2,4-difluorophenyl)-15-methyl-N-(1-methylcyclopropyl)-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-9-carboxamide is Cn1cc2c3c(c[nH]c3c1=O)C(C(=O)NC1(C)CC1)N(c1ccc(F)cc1F)c1ccc(CS(C)(=O)=O)cc1-2.
What is the InChIKey of 8-(2,4-difluorophenyl)-15-methyl-N-(1-methylcyclopropyl)-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-9-carboxamide?
The InChIKey is WZRDINFUSWCJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O4S/c1-28(8-9-28)32-26(35)25-18-12-31-24-23(18)19(13-33(2)27(24)36)17-10-15(14-39(3,37)38)4-6-21(17)34(25)22-7-5-16(29)11-20(22)30/h4-7,10-13,25,31H,8-9,14H2,1-3H3,(H,32,35).
What are the key properties of 8-(2,4-difluorophenyl)-15-methyl-N-(1-methylcyclopropyl)-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-9-carboxamide?
8-(2,4-difluorophenyl)-15-methyl-N-(1-methylcyclopropyl)-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-9-carboxamide has a molecular weight of 552.60 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-difluorophenyl)-15-methyl-N-(1-methylcyclopropyl)-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-9-carboxamide is sourced from PubChem (CID 118863322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).