12-(2,4-difluorophenyl)-15-methyl-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-11-carboxamide

C24H20F2N4O4S — CID 86271689

IUPAC12-(2,4-difluorophenyl)-15-methyl-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-11-carboxamide
SMILESCn1cc2c3c(c(C(N)=O)n(-c4ccc(F)cc4F)c3c1=O)CNc1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C24H20F2N4O4S/c1-29-10-16-14-7-12(11-35(2,33)34)3-5-18(14)28-9-15-20(16)22(24(29)32)30(21(15)23(27)31)19-6-4-13(25)8-17(19)26/h3-8,10,28H,9,11H2,1-2H3,(H2,27,31)
InChIKeyRLXGTHRXPWOZMN-UHFFFAOYSA-N
MW498.51 g/mol
LogP2.84
Rot. Bonds4

About 12-(2,4-difluorophenyl)-15-methyl-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-11-carboxamide

12-(2,4-difluorophenyl)-15-methyl-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-11-carboxamide (PubChem CID 86271689) has the molecular formula C24H20F2N4O4S and a molecular weight of 498.51 g/mol. Its IUPAC name is 12-(2,4-difluorophenyl)-15-methyl-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-11-carboxamide.

Molecular Properties

Compound Name12-(2,4-difluorophenyl)-15-methyl-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-11-carboxamide
PubChem CID86271689
Molecular FormulaC24H20F2N4O4S
Molecular Weight498.51 g/mol
Exact Mass498.12
IUPAC Name12-(2,4-difluorophenyl)-15-methyl-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-11-carboxamide
SMILESCn1cc2c3c(c(C(N)=O)n(-c4ccc(F)cc4F)c3c1=O)CNc1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C24H20F2N4O4S/c1-29-10-16-14-7-12(11-35(2,33)34)3-5-18(14)28-9-15-20(16)22(24(29)32)30(21(15)23(27)31)19-6-4-13(25)8-17(19)26/h3-8,10,28H,9,11H2,1-2H3,(H2,27,31)
InChIKeyRLXGTHRXPWOZMN-UHFFFAOYSA-N
XLogP2.84
TPSA116.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 12-(2,4-difluorophenyl)-15-methyl-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-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(2,4-difluorophenyl)-15-methyl-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-11-carboxamide?
The IUPAC name of 12-(2,4-difluorophenyl)-15-methyl-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-11-carboxamide (CID 86271689) is 12-(2,4-difluorophenyl)-15-methyl-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-11-carboxamide.
What is the SMILES notation for 12-(2,4-difluorophenyl)-15-methyl-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-11-carboxamide?
The canonical SMILES for 12-(2,4-difluorophenyl)-15-methyl-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-11-carboxamide is Cn1cc2c3c(c(C(N)=O)n(-c4ccc(F)cc4F)c3c1=O)CNc1ccc(CS(C)(=O)=O)cc1-2.
What is the InChIKey of 12-(2,4-difluorophenyl)-15-methyl-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-11-carboxamide?
The InChIKey is RLXGTHRXPWOZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O4S/c1-29-10-16-14-7-12(11-35(2,33)34)3-5-18(14)28-9-15-20(16)22(24(29)32)30(21(15)23(27)31)19-6-4-13(25)8-17(19)26/h3-8,10,28H,9,11H2,1-2H3,(H2,27,31).
What are the key properties of 12-(2,4-difluorophenyl)-15-methyl-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-11-carboxamide?
12-(2,4-difluorophenyl)-15-methyl-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-11-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,4-difluorophenyl)-15-methyl-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-11-carboxamide is sourced from PubChem (CID 86271689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).