3-[4-chloro-3-[(5-fluoro-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid;methane

C30H34ClFN6O4S — CID 167630579

About 3-[4-chloro-3-[(5-fluoro-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid;methane

3-[4-chloro-3-[(5-fluoro-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid;methane (PubChem CID 167630579) has the molecular formula C30H34ClFN6O4S and a molecular weight of 629.16 g/mol. Its IUPAC name is 3-[4-chloro-3-[(5-fluoro-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid;methane.

Molecular Properties

• Compound Name: 3-[4-chloro-3-[(5-fluoro-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid;methane
• PubChem CID: 167630579
• Molecular Formula: C30H34ClFN6O4S
• Molecular Weight: 629.16 g/mol
• Exact Mass: 628.20
• IUPAC Name: 3-[4-chloro-3-[(5-fluoro-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid;methane
• SMILES: C.Cc1c(C(CC(=O)O)c2ccc(Cl)c(CN3CC4CCCCN4c4ncc(F)cc4S3(=O)=O)c2)ccn2c(C)nnc12
• InChI: InChI=1S/C29H30ClFN6O4S.CH4/c1-17-23(8-10-36-18(2)33-34-28(17)36)24(13-27(38)39)19-6-7-25(30)20(11-19)15-35-16-22-5-3-4-9-37(22)29-26(42(35,40)41)12-21(31)14-32-29;/h6-8,10-12,14,22,24H,3-5,9,13,15-16H2,1-2H3,(H,38,39);1H4
• InChIKey: NSTRCUQOFISLTC-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 121.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.16
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[(5-fluoro-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid;methane?

The IUPAC name of 3-[4-chloro-3-[(5-fluoro-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid;methane (CID 167630579) is 3-[4-chloro-3-[(5-fluoro-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid;methane.

What is the SMILES notation for 3-[4-chloro-3-[(5-fluoro-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid;methane?

The canonical SMILES for 3-[4-chloro-3-[(5-fluoro-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid;methane is C.Cc1c(C(CC(=O)O)c2ccc(Cl)c(CN3CC4CCCCN4c4ncc(F)cc4S3(=O)=O)c2)ccn2c(C)nnc12.

What is the InChIKey of 3-[4-chloro-3-[(5-fluoro-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid;methane?

The InChIKey is NSTRCUQOFISLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN6O4S.CH4/c1-17-23(8-10-36-18(2)33-34-28(17)36)24(13-27(38)39)19-6-7-25(30)20(11-19)15-35-16-22-5-3-4-9-37(22)29-26(42(35,40)41)12-21(31)14-32-29;/h6-8,10-12,14,22,24H,3-5,9,13,15-16H2,1-2H3,(H,38,39);1H4.

What are the key properties of 3-[4-chloro-3-[(5-fluoro-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid;methane?

3-[4-chloro-3-[(5-fluoro-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid;methane has a molecular weight of 629.16 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-3-[(5-fluoro-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid;methane is sourced from PubChem (CID 167630579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).