(3R)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(6R)-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]propanoic acid

C29H30F2N6O4S — CID 146399794

IUPAC(3R)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(6R)-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]propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)c2ccn3c(C(F)F)nnc3c2C)cc1CN1C[C@H]2CCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C29H30F2N6O4S/c1-17-7-8-19(23(14-25(38)39)22-9-12-37-27(18(22)2)33-34-29(37)26(30)31)13-20(17)15-35-16-21-5-4-11-36(21)28-24(42(35,40)41)6-3-10-32-28/h3,6-10,12-13,21,23,26H,4-5,11,14-16H2,1-2H3,(H,38,39)/t21-,23-/m1/s1
InChIKeyNPHYROYOULXBNJ-FYYLOGMGSA-N
MW596.66 g/mol
LogP4.46
Rot. Bonds7

About (3R)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(6R)-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]propanoic acid

(3R)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(6R)-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]propanoic acid (PubChem CID 146399794) has the molecular formula C29H30F2N6O4S and a molecular weight of 596.66 g/mol. Its IUPAC name is (3R)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(6R)-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]propanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(6R)-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]propanoic acid
PubChem CID146399794
Molecular FormulaC29H30F2N6O4S
Molecular Weight596.66 g/mol
Exact Mass596.20
IUPAC Name(3R)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(6R)-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]propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)c2ccn3c(C(F)F)nnc3c2C)cc1CN1C[C@H]2CCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C29H30F2N6O4S/c1-17-7-8-19(23(14-25(38)39)22-9-12-37-27(18(22)2)33-34-29(37)26(30)31)13-20(17)15-35-16-21-5-4-11-36(21)28-24(42(35,40)41)6-3-10-32-28/h3,6-10,12-13,21,23,26H,4-5,11,14-16H2,1-2H3,(H,38,39)/t21-,23-/m1/s1
InChIKeyNPHYROYOULXBNJ-FYYLOGMGSA-N
XLogP4.46
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.66
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(6R)-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]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(6R)-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]propanoic acid?
The IUPAC name of (3R)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(6R)-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]propanoic acid (CID 146399794) is (3R)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(6R)-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]propanoic acid.
What is the SMILES notation for (3R)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(6R)-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]propanoic acid?
The canonical SMILES for (3R)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(6R)-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]propanoic acid is Cc1ccc([C@@H](CC(=O)O)c2ccn3c(C(F)F)nnc3c2C)cc1CN1C[C@H]2CCCN2c2ncccc2S1(=O)=O.
What is the InChIKey of (3R)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(6R)-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]propanoic acid?
The InChIKey is NPHYROYOULXBNJ-FYYLOGMGSA-N. The full InChI is InChI=1S/C29H30F2N6O4S/c1-17-7-8-19(23(14-25(38)39)22-9-12-37-27(18(22)2)33-34-29(37)26(30)31)13-20(17)15-35-16-21-5-4-11-36(21)28-24(42(35,40)41)6-3-10-32-28/h3,6-10,12-13,21,23,26H,4-5,11,14-16H2,1-2H3,(H,38,39)/t21-,23-/m1/s1.
What are the key properties of (3R)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(6R)-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]propanoic acid?
(3R)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(6R)-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]propanoic acid has a molecular weight of 596.66 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(6R)-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]propanoic acid is sourced from PubChem (CID 146399794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).