3-chloro-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-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide

C35H33ClF6N10O3S2 — CID 160757633

IUPAC3-chloro-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-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
SMILESCOc1cc2c(cc1Nc1ncnc3sc4c(c13)CCN(C(=O)NCCC(F)(F)F)C4)C=NC2.O=C(NCCC(F)(F)F)N1CCc2c(sc3ncnc(Cl)c23)C1
InChIInChI=1S/C22H21F3N6O2S.C13H12ClF3N4OS/c1-33-16-7-13-9-26-8-12(13)6-15(16)30-19-18-14-2-5-31(21(32)27-4-3-22(23,24)25)10-17(14)34-20(18)29-11-28-19;14-10-9-7-1-4-21(12(22)18-3-2-13(15,16)17)5-8(7)23-11(9)20-6-19-10/h6-8,11H,2-5,9-10H2,1H3,(H,27,32)(H,28,29,30);6H,1-5H2,(H,18,22)
InChIKeyRXQHAUSFPMZFRR-UHFFFAOYSA-N
MW855.29 g/mol
LogP7.76
Rot. Bonds7

About 3-chloro-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-(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-(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-(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 160757633) has the molecular formula C35H33ClF6N10O3S2 and a molecular weight of 855.29 g/mol. Its IUPAC name is 3-chloro-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-(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 Name3-chloro-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-(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 CID160757633
Molecular FormulaC35H33ClF6N10O3S2
Molecular Weight855.29 g/mol
Exact Mass854.18
IUPAC Name3-chloro-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-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
SMILESCOc1cc2c(cc1Nc1ncnc3sc4c(c13)CCN(C(=O)NCCC(F)(F)F)C4)C=NC2.O=C(NCCC(F)(F)F)N1CCc2c(sc3ncnc(Cl)c23)C1
InChIInChI=1S/C22H21F3N6O2S.C13H12ClF3N4OS/c1-33-16-7-13-9-26-8-12(13)6-15(16)30-19-18-14-2-5-31(21(32)27-4-3-22(23,24)25)10-17(14)34-20(18)29-11-28-19;14-10-9-7-1-4-21(12(22)18-3-2-13(15,16)17)5-8(7)23-11(9)20-6-19-10/h6-8,11H,2-5,9-10H2,1H3,(H,27,32)(H,28,29,30);6H,1-5H2,(H,18,22)
InChIKeyRXQHAUSFPMZFRR-UHFFFAOYSA-N
XLogP7.76
TPSA149.86 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.29
LogP ≤ 57.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-chloro-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-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-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-(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-(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-(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 160757633) is 3-chloro-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-(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-(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-(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-(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-(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 COc1cc2c(cc1Nc1ncnc3sc4c(c13)CCN(C(=O)NCCC(F)(F)F)C4)C=NC2.O=C(NCCC(F)(F)F)N1CCc2c(sc3ncnc(Cl)c23)C1.
What is the InChIKey of 3-chloro-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-(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 RXQHAUSFPMZFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2S.C13H12ClF3N4OS/c1-33-16-7-13-9-26-8-12(13)6-15(16)30-19-18-14-2-5-31(21(32)27-4-3-22(23,24)25)10-17(14)34-20(18)29-11-28-19;14-10-9-7-1-4-21(12(22)18-3-2-13(15,16)17)5-8(7)23-11(9)20-6-19-10/h6-8,11H,2-5,9-10H2,1H3,(H,27,32)(H,28,29,30);6H,1-5H2,(H,18,22).
What are the key properties of 3-chloro-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-(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-(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-(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 855.29 g/mol, XLogP of 7.76, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-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-(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 160757633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).