7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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

C29H29F2N5O4S — CID 155922493

IUPAC7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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
SMILESC=CC(=O)N1CC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5c(F)cccc5F)cc4C)C4CCNC(S2)C34)C1
InChIInChI=1S/C29H29F2N5O4S/c1-3-22(37)35-12-10-16(14-35)33-27(38)26-24-23-21(9-11-32-28(23)41-26)36(29(39)34-24)20-8-7-17(13-15(20)2)40-25-18(30)5-4-6-19(25)31/h3-8,13,16,21,23,28,32H,1,9-12,14H2,2H3,(H,33,38)(H,34,39)/t16-,21?,23?,28?/m1/s1
InChIKeyDYPMOCCKXCFWSA-JDTIAOCQSA-N
MW581.65 g/mol
LogP3.76
Rot. Bonds6

About 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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 155922493) has the molecular formula C29H29F2N5O4S and a molecular weight of 581.65 g/mol. Its IUPAC name is 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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 Name7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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 CID155922493
Molecular FormulaC29H29F2N5O4S
Molecular Weight581.65 g/mol
Exact Mass581.19
IUPAC Name7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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
SMILESC=CC(=O)N1CC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5c(F)cccc5F)cc4C)C4CCNC(S2)C34)C1
InChIInChI=1S/C29H29F2N5O4S/c1-3-22(37)35-12-10-16(14-35)33-27(38)26-24-23-21(9-11-32-28(23)41-26)36(29(39)34-24)20-8-7-17(13-15(20)2)40-25-18(30)5-4-6-19(25)31/h3-8,13,16,21,23,28,32H,1,9-12,14H2,2H3,(H,33,38)(H,34,39)/t16-,21?,23?,28?/m1/s1
InChIKeyDYPMOCCKXCFWSA-JDTIAOCQSA-N
XLogP3.76
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.65
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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 with MolForge

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Related Compounds

US10800792, Example 3
CID 155922483
US10800792, Example 4
CID 155922484
US10800792, Example 20
CID 155922496
US10800792, Example 37
CID 155922504
US10800792, Example 45
CID 155922509
US10800792, Example 48
CID 155922512
US10800792, Example 52
CID 155922515
US10800792, Example 57
CID 155922518
US10800792, Example 59
CID 155922519
US10800792, Example 61
CID 155922521
US10800792, Example 64
CID 155922523
US10800792, Example 69
CID 155922527

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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 155922493) is 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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(Oc5c(F)cccc5F)cc4C)C4CCNC(S2)C34)C1.
What is the InChIKey of 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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 DYPMOCCKXCFWSA-JDTIAOCQSA-N. The full InChI is InChI=1S/C29H29F2N5O4S/c1-3-22(37)35-12-10-16(14-35)33-27(38)26-24-23-21(9-11-32-28(23)41-26)36(29(39)34-24)20-8-7-17(13-15(20)2)40-25-18(30)5-4-6-19(25)31/h3-8,13,16,21,23,28,32H,1,9-12,14H2,2H3,(H,33,38)(H,34,39)/t16-,21?,23?,28?/m1/s1.
What are the key properties of 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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 581.65 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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 155922493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).