3-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;3-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide

C37H37ClF6N10O3S2 — CID 159984734

About 3-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;3-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide

3-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;3-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide (PubChem CID 159984734) has the molecular formula C37H37ClF6N10O3S2 and a molecular weight of 883.34 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;3-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;3-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
• PubChem CID: 159984734
• Molecular Formula: C37H37ClF6N10O3S2
• Molecular Weight: 883.34 g/mol
• Exact Mass: 882.21
• IUPAC Name: 3-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;3-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
• SMILES: CN(CCC(F)(F)F)C(=O)N1CCc2c(sc3ncnc(Cl)c23)C1.COc1cc2c(cc1Nc1ncnc3sc4c(c13)CCN(C(=O)N(C)CCC(F)(F)F)C4)C=NC2
• InChI: InChI=1S/C23H23F3N6O2S.C14H14ClF3N4OS/c1-31(6-4-23(24,25)26)22(33)32-5-3-15-18(11-32)35-21-19(15)20(28-12-29-21)30-16-7-13-9-27-10-14(13)8-17(16)34-2;1-21(5-3-14(16,17)18)13(23)22-4-2-8-9(6-22)24-12-10(8)11(15)19-7-20-12/h7-9,12H,3-6,10-11H2,1-2H3,(H,28,29,30);7H,2-6H2,1H3
• InChIKey: OGEPHZARLPDGIG-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 132.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.34
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;3-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide?

The IUPAC name of 3-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;3-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide (CID 159984734) is 3-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;3-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide.

What is the SMILES notation for 3-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;3-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide?

The canonical SMILES for 3-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;3-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide is CN(CCC(F)(F)F)C(=O)N1CCc2c(sc3ncnc(Cl)c23)C1.COc1cc2c(cc1Nc1ncnc3sc4c(c13)CCN(C(=O)N(C)CCC(F)(F)F)C4)C=NC2.

What is the InChIKey of 3-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;3-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide?

The InChIKey is OGEPHZARLPDGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2S.C14H14ClF3N4OS/c1-31(6-4-23(24,25)26)22(33)32-5-3-15-18(11-32)35-21-19(15)20(28-12-29-21)30-16-7-13-9-27-10-14(13)8-17(16)34-2;1-21(5-3-14(16,17)18)13(23)22-4-2-8-9(6-22)24-12-10(8)11(15)19-7-20-12/h7-9,12H,3-6,10-11H2,1-2H3,(H,28,29,30);7H,2-6H2,1H3.

What are the key properties of 3-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;3-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide?

3-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;3-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide has a molecular weight of 883.34 g/mol, XLogP of 8.45, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;3-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide is sourced from PubChem (CID 159984734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).