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

C29H30FN5O4S — CID 155922504

IUPACN-[(3S,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESC=CC(=O)N1C[C@@H](F)[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)C1
InChIInChI=1S/C29H30FN5O4S/c1-3-23(36)34-14-19(30)20(15-34)32-27(37)26-25-24-22(11-12-31-28(24)40-26)35(29(38)33-25)21-10-9-18(13-16(21)2)39-17-7-5-4-6-8-17/h3-10,13,19-20,22,24,28,31H,1,11-12,14-15H2,2H3,(H,32,37)(H,33,38)/t19-,20+,22?,24?,28?/m1/s1
InChIKeyCUSYSGQAFQFODU-VGUGOSFYSA-N
MW563.66 g/mol
LogP3.43
Rot. Bonds6

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

N-[(3S,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922504) has the molecular formula C29H30FN5O4S and a molecular weight of 563.66 g/mol. Its IUPAC name is N-[(3S,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155922504
Molecular FormulaC29H30FN5O4S
Molecular Weight563.66 g/mol
Exact Mass563.20
IUPAC NameN-[(3S,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESC=CC(=O)N1C[C@@H](F)[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)C1
InChIInChI=1S/C29H30FN5O4S/c1-3-23(36)34-14-19(30)20(15-34)32-27(37)26-25-24-22(11-12-31-28(24)40-26)35(29(38)33-25)21-10-9-18(13-16(21)2)39-17-7-5-4-6-8-17/h3-10,13,19-20,22,24,28,31H,1,11-12,14-15H2,2H3,(H,32,37)(H,33,38)/t19-,20+,22?,24?,28?/m1/s1
InChIKeyCUSYSGQAFQFODU-VGUGOSFYSA-N
XLogP3.43
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.66
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The IUPAC name of N-[(3S,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922504) is N-[(3S,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CC(=O)N1C[C@@H](F)[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)C1.
What is the InChIKey of N-[(3S,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is CUSYSGQAFQFODU-VGUGOSFYSA-N. The full InChI is InChI=1S/C29H30FN5O4S/c1-3-23(36)34-14-19(30)20(15-34)32-27(37)26-25-24-22(11-12-31-28(24)40-26)35(29(38)33-25)21-10-9-18(13-16(21)2)39-17-7-5-4-6-8-17/h3-10,13,19-20,22,24,28,31H,1,11-12,14-15H2,2H3,(H,32,37)(H,33,38)/t19-,20+,22?,24?,28?/m1/s1.
What are the key properties of N-[(3S,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
N-[(3S,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 563.66 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).