7-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

About 7-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

7-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922698) has the molecular formula C23H26F5N5O3S2 and a molecular weight of 579.62 g/mol. Its IUPAC name is 7-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound Name	7-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID	155922698
Molecular Formula	C23H26F5N5O3S2
Molecular Weight	579.62 g/mol
Exact Mass	579.14
IUPAC Name	7-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILES	C=CC(=O)N1CC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(S(F)(F)(F)(F)F)cc4C)C4CCNC(S2)C34)C1
InChI	InChI=1S/C23H26F5N5O3S2/c1-3-17(34)32-9-7-13(11-32)30-21(35)20-19-18-16(6-8-29-22(18)37-20)33(23(36)31-19)15-5-4-14(10-12(15)2)38(24,25,26,27)28/h3-5,10,13,16,18,22,29H,1,6-9,11H2,2H3,(H,30,35)(H,31,36)/t13-,16?,18?,22?/m1/s1
InChIKey	QRPRCXINXHSDPV-JUEPLOHHSA-N
XLogP	4.35
TPSA	93.78 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The IUPAC name of 7-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922698) is 7-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

What is the SMILES notation for 7-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The canonical SMILES for 7-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CC(=O)N1CC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(S(F)(F)(F)(F)F)cc4C)C4CCNC(S2)C34)C1.

What is the InChIKey of 7-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The InChIKey is QRPRCXINXHSDPV-JUEPLOHHSA-N. The full InChI is InChI=1S/C23H26F5N5O3S2/c1-3-17(34)32-9-7-13(11-32)30-21(35)20-19-18-16(6-8-29-22(18)37-20)33(23(36)31-19)15-5-4-14(10-12(15)2)38(24,25,26,27)28/h3-5,10,13,16,18,22,29H,1,6-9,11H2,2H3,(H,30,35)(H,31,36)/t13-,16?,18?,22?/m1/s1.

What are the key properties of 7-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

7-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 579.62 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).