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

C31H34F2N6O4S — CID 146372123

IUPAC3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid
SMILESCc1cnc2c(c1)S(=O)(=O)N(Cc1cc(C(CC(=O)O)c3ccn4c(C(F)F)nnc4c3C)ccc1C)C[C@@H]1CCCCN21
InChIInChI=1S/C31H34F2N6O4S/c1-18-12-26-30(34-15-18)38-10-5-4-6-23(38)17-37(44(26,42)43)16-22-13-21(8-7-19(22)2)25(14-27(40)41)24-9-11-39-29(20(24)3)35-36-31(39)28(32)33/h7-9,11-13,15,23,25,28H,4-6,10,14,16-17H2,1-3H3,(H,40,41)/t23-,25?/m0/s1
InChIKeyKIEMVDBUYIFHHS-LFQPHHBNSA-N
MW624.71 g/mol
LogP5.16
Rot. Bonds7

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

3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid (PubChem CID 146372123) has the molecular formula C31H34F2N6O4S and a molecular weight of 624.71 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid
PubChem CID146372123
Molecular FormulaC31H34F2N6O4S
Molecular Weight624.71 g/mol
Exact Mass624.23
IUPAC Name3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid
SMILESCc1cnc2c(c1)S(=O)(=O)N(Cc1cc(C(CC(=O)O)c3ccn4c(C(F)F)nnc4c3C)ccc1C)C[C@@H]1CCCCN21
InChIInChI=1S/C31H34F2N6O4S/c1-18-12-26-30(34-15-18)38-10-5-4-6-23(38)17-37(44(26,42)43)16-22-13-21(8-7-19(22)2)25(14-27(40)41)24-9-11-39-29(20(24)3)35-36-31(39)28(32)33/h7-9,11-13,15,23,25,28H,4-6,10,14,16-17H2,1-3H3,(H,40,41)/t23-,25?/m0/s1
InChIKeyKIEMVDBUYIFHHS-LFQPHHBNSA-N
XLogP5.16
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.71
LogP ≤ 55.16
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-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]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-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid (CID 146372123) is 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid is Cc1cnc2c(c1)S(=O)(=O)N(Cc1cc(C(CC(=O)O)c3ccn4c(C(F)F)nnc4c3C)ccc1C)C[C@@H]1CCCCN21.
What is the InChIKey of 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid?
The InChIKey is KIEMVDBUYIFHHS-LFQPHHBNSA-N. The full InChI is InChI=1S/C31H34F2N6O4S/c1-18-12-26-30(34-15-18)38-10-5-4-6-23(38)17-37(44(26,42)43)16-22-13-21(8-7-19(22)2)25(14-27(40)41)24-9-11-39-29(20(24)3)35-36-31(39)28(32)33/h7-9,11-13,15,23,25,28H,4-6,10,14,16-17H2,1-3H3,(H,40,41)/t23-,25?/m0/s1.
What are the key properties of 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid?
3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid has a molecular weight of 624.71 g/mol, XLogP of 5.16, 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-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 146372123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).