8-(3,5-difluoro-2-pyridinyl)-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-5-carboxylic acid

C23H18F2N4O5S — CID 142572767

IUPAC8-(3,5-difluoro-2-pyridinyl)-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-5-carboxylic acid
SMILESCn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1cc(C(=O)O)c(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C23H18F2N4O5S/c1-28-9-16-15-3-11(10-35(2,33)34)14(23(31)32)5-18(15)29(21-17(25)4-13(24)7-27-21)8-12-6-26-20(19(12)16)22(28)30/h3-7,9,26H,8,10H2,1-2H3,(H,31,32)
InChIKeyBSYGSSMAXOMCQE-UHFFFAOYSA-N
MW500.48 g/mol
LogP3.10
Rot. Bonds4

About 8-(3,5-difluoro-2-pyridinyl)-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-5-carboxylic acid

8-(3,5-difluoro-2-pyridinyl)-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-5-carboxylic acid (PubChem CID 142572767) has the molecular formula C23H18F2N4O5S and a molecular weight of 500.48 g/mol. Its IUPAC name is 8-(3,5-difluoro-2-pyridinyl)-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-5-carboxylic acid.

Molecular Properties

Compound Name8-(3,5-difluoro-2-pyridinyl)-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-5-carboxylic acid
PubChem CID142572767
Molecular FormulaC23H18F2N4O5S
Molecular Weight500.48 g/mol
Exact Mass500.10
IUPAC Name8-(3,5-difluoro-2-pyridinyl)-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-5-carboxylic acid
SMILESCn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1cc(C(=O)O)c(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C23H18F2N4O5S/c1-28-9-16-15-3-11(10-35(2,33)34)14(23(31)32)5-18(15)29(21-17(25)4-13(24)7-27-21)8-12-6-26-20(19(12)16)22(28)30/h3-7,9,26H,8,10H2,1-2H3,(H,31,32)
InChIKeyBSYGSSMAXOMCQE-UHFFFAOYSA-N
XLogP3.10
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-(3,5-difluoro-2-pyridinyl)-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-5-carboxylic acid with MolForge

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Related Compounds

8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-5,15-dimethyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 178028787
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[[8-(3,5-difluoro-2-pyridinyl)-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-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 166177147
N-(3-aminopropyl)-8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide
CID 178028822
8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-[5-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2-oxazol-3-yl]oxy]pentyl]-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide
CID 166968354
8-(3,5-difluoro-2-pyridinyl)-N-[11-[(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-11-oxoundecyl]-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-5-carboxamide
CID 166968321
N-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-(3,5-difluoro-2-pyridinyl)-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-5-carboxamide
CID 166177151
6-(3-aminopropyl)-11-(3,5-difluoro-2-pyridinyl)-18-methyl-6,11,15,18-tetrazapentacyclo[11.6.1.02,10.04,8.016,20]icosa-1(19),2(10),3,8,13,16(20)-hexaene-7,17-dione
CID 178028635
8-acetyl-12-(3,5-difluoro-2-pyridinyl)-5-(1H-imidazol-2-ylsulfonyl)-19-methyl-5,8,12,16,19-pentazapentacyclo[12.6.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),10,14,17(21)-hexaen-18-one
CID 178028751
8-(5-fluoropyrimidin-2-yl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 118863418
9-[(5S)-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-9,19-dioxo-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaen-8-yl]nonanal
CID 178028744
8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione
CID 178028681
(10Z)-1-acetyl-10-ethylidene-5-(3-fluoro-5-methyl-2-pyridinyl)-8-(methylsulfonylmethyl)-2,4-dihydropyrrolo[3,4-c][1]benzazepine-7-carboxylic acid
CID 176925509

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-difluoro-2-pyridinyl)-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-5-carboxylic acid?
The IUPAC name of 8-(3,5-difluoro-2-pyridinyl)-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-5-carboxylic acid (CID 142572767) is 8-(3,5-difluoro-2-pyridinyl)-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-5-carboxylic acid.
What is the SMILES notation for 8-(3,5-difluoro-2-pyridinyl)-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-5-carboxylic acid?
The canonical SMILES for 8-(3,5-difluoro-2-pyridinyl)-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-5-carboxylic acid is Cn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1cc(C(=O)O)c(CS(C)(=O)=O)cc1-2.
What is the InChIKey of 8-(3,5-difluoro-2-pyridinyl)-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-5-carboxylic acid?
The InChIKey is BSYGSSMAXOMCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O5S/c1-28-9-16-15-3-11(10-35(2,33)34)14(23(31)32)5-18(15)29(21-17(25)4-13(24)7-27-21)8-12-6-26-20(19(12)16)22(28)30/h3-7,9,26H,8,10H2,1-2H3,(H,31,32).
What are the key properties of 8-(3,5-difluoro-2-pyridinyl)-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-5-carboxylic acid?
8-(3,5-difluoro-2-pyridinyl)-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-5-carboxylic acid has a molecular weight of 500.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-difluoro-2-pyridinyl)-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-5-carboxylic acid is sourced from PubChem (CID 142572767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).