3-[3-[[(6S)-12-cyano-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

C30H29F2N7O4S — CID 146372570

IUPAC3-[3-[[(6S)-12-cyano-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccn3c(C(F)F)nnc3c2C)cc1CN1C[C@@H]2CCCN2c2ncc(C#N)cc2S1(=O)=O
InChIInChI=1S/C30H29F2N7O4S/c1-17-5-6-20(24(12-26(40)41)23-7-9-39-28(18(23)2)35-36-30(39)27(31)32)11-21(17)15-37-16-22-4-3-8-38(22)29-25(44(37,42)43)10-19(13-33)14-34-29/h5-7,9-11,14,22,24,27H,3-4,8,12,15-16H2,1-2H3,(H,40,41)/t22-,24?/m0/s1
InChIKeyDFMNXBRGOVUFCJ-OWJIYDKWSA-N
MW621.67 g/mol
LogP4.33
Rot. Bonds7

About 3-[3-[[(6S)-12-cyano-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

3-[3-[[(6S)-12-cyano-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146372570) has the molecular formula C30H29F2N7O4S and a molecular weight of 621.67 g/mol. Its IUPAC name is 3-[3-[[(6S)-12-cyano-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[(6S)-12-cyano-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
PubChem CID146372570
Molecular FormulaC30H29F2N7O4S
Molecular Weight621.67 g/mol
Exact Mass621.20
IUPAC Name3-[3-[[(6S)-12-cyano-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccn3c(C(F)F)nnc3c2C)cc1CN1C[C@@H]2CCCN2c2ncc(C#N)cc2S1(=O)=O
InChIInChI=1S/C30H29F2N7O4S/c1-17-5-6-20(24(12-26(40)41)23-7-9-39-28(18(23)2)35-36-30(39)27(31)32)11-21(17)15-37-16-22-4-3-8-38(22)29-25(44(37,42)43)10-19(13-33)14-34-29/h5-7,9-11,14,22,24,27H,3-4,8,12,15-16H2,1-2H3,(H,40,41)/t22-,24?/m0/s1
InChIKeyDFMNXBRGOVUFCJ-OWJIYDKWSA-N
XLogP4.33
TPSA144.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.67
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[3-[[(6S)-12-cyano-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(6S)-12-cyano-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The IUPAC name of 3-[3-[[(6S)-12-cyano-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146372570) is 3-[3-[[(6S)-12-cyano-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.
What is the SMILES notation for 3-[3-[[(6S)-12-cyano-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The canonical SMILES for 3-[3-[[(6S)-12-cyano-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is Cc1ccc(C(CC(=O)O)c2ccn3c(C(F)F)nnc3c2C)cc1CN1C[C@@H]2CCCN2c2ncc(C#N)cc2S1(=O)=O.
What is the InChIKey of 3-[3-[[(6S)-12-cyano-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The InChIKey is DFMNXBRGOVUFCJ-OWJIYDKWSA-N. The full InChI is InChI=1S/C30H29F2N7O4S/c1-17-5-6-20(24(12-26(40)41)23-7-9-39-28(18(23)2)35-36-30(39)27(31)32)11-21(17)15-37-16-22-4-3-8-38(22)29-25(44(37,42)43)10-19(13-33)14-34-29/h5-7,9-11,14,22,24,27H,3-4,8,12,15-16H2,1-2H3,(H,40,41)/t22-,24?/m0/s1.
What are the key properties of 3-[3-[[(6S)-12-cyano-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
3-[3-[[(6S)-12-cyano-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 621.67 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(6S)-12-cyano-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 146372570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).