methyl 8-[5-(3-aminoprop-1-ynyl)-3-fluoro-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-carboxylate

C27H24FN5O5S — CID 146479053

IUPACmethyl 8-[5-(3-aminoprop-1-ynyl)-3-fluoro-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-carboxylate
SMILESCOC(=O)c1cc2c(cc1CS(C)(=O)=O)-c1cn(C)c(=O)c3[nH]cc(c13)CN2c1ncc(C#CCN)cc1F
InChIInChI=1S/C27H24FN5O5S/c1-32-13-20-19-8-16(14-39(3,36)37)18(27(35)38-2)9-22(19)33(12-17-11-30-24(23(17)20)26(32)34)25-21(28)7-15(10-31-25)5-4-6-29/h7-11,13,30H,6,12,14,29H2,1-3H3
InChIKeyVJBBMNVKPRLOAW-UHFFFAOYSA-N
MW549.58 g/mol
LogP2.36
Rot. Bonds4

About methyl 8-[5-(3-aminoprop-1-ynyl)-3-fluoro-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-carboxylate

methyl 8-[5-(3-aminoprop-1-ynyl)-3-fluoro-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-carboxylate (PubChem CID 146479053) has the molecular formula C27H24FN5O5S and a molecular weight of 549.58 g/mol. Its IUPAC name is methyl 8-[5-(3-aminoprop-1-ynyl)-3-fluoro-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-carboxylate.

Molecular Properties

Compound Namemethyl 8-[5-(3-aminoprop-1-ynyl)-3-fluoro-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-carboxylate
PubChem CID146479053
Molecular FormulaC27H24FN5O5S
Molecular Weight549.58 g/mol
Exact Mass549.15
IUPAC Namemethyl 8-[5-(3-aminoprop-1-ynyl)-3-fluoro-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-carboxylate
SMILESCOC(=O)c1cc2c(cc1CS(C)(=O)=O)-c1cn(C)c(=O)c3[nH]cc(c13)CN2c1ncc(C#CCN)cc1F
InChIInChI=1S/C27H24FN5O5S/c1-32-13-20-19-8-16(14-39(3,36)37)18(27(35)38-2)9-22(19)33(12-17-11-30-24(23(17)20)26(32)34)25-21(28)7-15(10-31-25)5-4-6-29/h7-11,13,30H,6,12,14,29H2,1-3H3
InChIKeyVJBBMNVKPRLOAW-UHFFFAOYSA-N
XLogP2.36
TPSA140.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 8-[5-(3-aminoprop-1-ynyl)-3-fluoro-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-carboxylate with MolForge

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Related Compounds

8-(3,5-Difluoro-2-pyridinyl)-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 118863284
methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate
CID 142572882
methyl 5-((3,5-difluoropyridin-2-yl)amino)-4-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-((methylsulfonyl)methyl)benzoate
CID 142572471
PROTAC BRD4 ligand-1
CID 142572767
methyl 5-((3,5-difluoropyridin-2-yl)amino)-4-(6-methyl-7-oxo-1-tosyl-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-((methylsulfonyl)methyl)benzoate
CID 155072115
N-(14-azido-3,6,9,12-tetraoxatetradecyl)-4-(3,5-difluoropyridin-2-yl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxamide
CID 166177145
N-(20-azido-3,6,9,12,15,18-hexaoxaicosyl)-4-(3,5-difluoropyridin-2-yl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxamide
CID 166177146
tert-butyl (1-(4-(3,5-difluoropyridin-2-yl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulen-6-yl)-1-oxo-5,8,11,14,17,20-hexaoxa-2-azadocosan-22-yl)carbamate
CID 166177147
N-(28-azido-22-oxo-3,6,9,12,15,18-hexaoxa-21-azaoctacosyl)-4-(3,5-difluoropyridin-2-yl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxamide
CID 166177150
methyl 5-[(3,5-difluoro-2-pyridinyl)-[(4,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]amino]-2-(methylsulfanylmethyl)benzoate
CID 142572328
methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[(Z)-2-(dimethylamino)-1-(2-formyl-1H-pyrrol-3-yl)ethenyl]-2-(methylsulfanylmethyl)benzoate
CID 142572456
methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-(methylsulfanylmethyl)benzoate
CID 142572629

Frequently Asked Questions

What is the IUPAC name of methyl 8-[5-(3-aminoprop-1-ynyl)-3-fluoro-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-carboxylate?
The IUPAC name of methyl 8-[5-(3-aminoprop-1-ynyl)-3-fluoro-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-carboxylate (CID 146479053) is methyl 8-[5-(3-aminoprop-1-ynyl)-3-fluoro-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-carboxylate.
What is the SMILES notation for methyl 8-[5-(3-aminoprop-1-ynyl)-3-fluoro-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-carboxylate?
The canonical SMILES for methyl 8-[5-(3-aminoprop-1-ynyl)-3-fluoro-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-carboxylate is COC(=O)c1cc2c(cc1CS(C)(=O)=O)-c1cn(C)c(=O)c3[nH]cc(c13)CN2c1ncc(C#CCN)cc1F.
What is the InChIKey of methyl 8-[5-(3-aminoprop-1-ynyl)-3-fluoro-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-carboxylate?
The InChIKey is VJBBMNVKPRLOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O5S/c1-32-13-20-19-8-16(14-39(3,36)37)18(27(35)38-2)9-22(19)33(12-17-11-30-24(23(17)20)26(32)34)25-21(28)7-15(10-31-25)5-4-6-29/h7-11,13,30H,6,12,14,29H2,1-3H3.
What are the key properties of methyl 8-[5-(3-aminoprop-1-ynyl)-3-fluoro-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-carboxylate?
methyl 8-[5-(3-aminoprop-1-ynyl)-3-fluoro-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-carboxylate has a molecular weight of 549.58 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[5-(3-aminoprop-1-ynyl)-3-fluoro-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-carboxylate is sourced from PubChem (CID 146479053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).