3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid

C30H32F2N6O4S — CID 146372455

IUPAC3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccn3c(C(F)F)nnc3c2C)cc1CN1C[C@@H]2CCCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C30H32F2N6O4S/c1-18-8-9-20(24(15-26(39)40)23-10-13-38-28(19(23)2)34-35-30(38)27(31)32)14-21(18)16-36-17-22-6-3-4-12-37(22)29-25(43(36,41)42)7-5-11-33-29/h5,7-11,13-14,22,24,27H,3-4,6,12,15-17H2,1-2H3,(H,39,40)/t22-,24?/m0/s1
InChIKeyAZQBUMKVFKZZAH-OWJIYDKWSA-N
MW610.69 g/mol
LogP4.85
Rot. Bonds7

About 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid

3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid (PubChem CID 146372455) has the molecular formula C30H32F2N6O4S and a molecular weight of 610.69 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid
PubChem CID146372455
Molecular FormulaC30H32F2N6O4S
Molecular Weight610.69 g/mol
Exact Mass610.22
IUPAC Name3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccn3c(C(F)F)nnc3c2C)cc1CN1C[C@@H]2CCCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C30H32F2N6O4S/c1-18-8-9-20(24(15-26(39)40)23-10-13-38-28(19(23)2)34-35-30(38)27(31)32)14-21(18)16-36-17-22-6-3-4-12-37(22)29-25(43(36,41)42)7-5-11-33-29/h5,7-11,13-14,22,24,27H,3-4,6,12,15-17H2,1-2H3,(H,39,40)/t22-,24?/m0/s1
InChIKeyAZQBUMKVFKZZAH-OWJIYDKWSA-N
XLogP4.85
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.69
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid (CID 146372455) is 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid is Cc1ccc(C(CC(=O)O)c2ccn3c(C(F)F)nnc3c2C)cc1CN1C[C@@H]2CCCCN2c2ncccc2S1(=O)=O.
What is the InChIKey of 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid?
The InChIKey is AZQBUMKVFKZZAH-OWJIYDKWSA-N. The full InChI is InChI=1S/C30H32F2N6O4S/c1-18-8-9-20(24(15-26(39)40)23-10-13-38-28(19(23)2)34-35-30(38)27(31)32)14-21(18)16-36-17-22-6-3-4-12-37(22)29-25(43(36,41)42)7-5-11-33-29/h5,7-11,13-14,22,24,27H,3-4,6,12,15-17H2,1-2H3,(H,39,40)/t22-,24?/m0/s1.
What are the key properties of 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid?
3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid has a molecular weight of 610.69 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 146372455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).