7-[3-(2,3-difluorophenyl)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-[3-(2,3-difluorophenyl)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-[3-(2,3-difluorophenyl)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 155921442) has the molecular formula C28H27F2N5O3S and a molecular weight of 551.62 g/mol. Its IUPAC name is 7-[3-(2,3-difluorophenyl)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-[3-(2,3-difluorophenyl)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	155921442
Molecular Formula	C28H27F2N5O3S
Molecular Weight	551.62 g/mol
Exact Mass	551.18
IUPAC Name	7-[3-(2,3-difluorophenyl)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(c4cccc(-c5cccc(F)c5F)c4)C4CCNC(S2)C34)C1
InChI	InChI=1S/C28H27F2N5O3S/c1-2-21(36)34-12-10-16(14-34)32-26(37)25-24-22-20(9-11-31-27(22)39-25)35(28(38)33-24)17-6-3-5-15(13-17)18-7-4-8-19(29)23(18)30/h2-8,13,16,20,22,27,31H,1,9-12,14H2,(H,32,37)(H,33,38)/t16-,20?,22?,27?/m1/s1
InChIKey	WCSITOYZDDYBGO-VYSXFQEKSA-N
XLogP	3.33
TPSA	93.78 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	3.33
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-[3-(2,3-difluorophenyl)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-[3-(2,3-difluorophenyl)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 155921442) is 7-[3-(2,3-difluorophenyl)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-[3-(2,3-difluorophenyl)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-[3-(2,3-difluorophenyl)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(c4cccc(-c5cccc(F)c5F)c4)C4CCNC(S2)C34)C1.

What is the InChIKey of 7-[3-(2,3-difluorophenyl)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 WCSITOYZDDYBGO-VYSXFQEKSA-N. The full InChI is InChI=1S/C28H27F2N5O3S/c1-2-21(36)34-12-10-16(14-34)32-26(37)25-24-22-20(9-11-31-27(22)39-25)35(28(38)33-24)17-6-3-5-15(13-17)18-7-4-8-19(29)23(18)30/h2-8,13,16,20,22,27,31H,1,9-12,14H2,(H,32,37)(H,33,38)/t16-,20?,22?,27?/m1/s1.

What are the key properties of 7-[3-(2,3-difluorophenyl)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-[3-(2,3-difluorophenyl)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 551.62 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(2,3-difluorophenyl)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 155921442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).