4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoroazetidin-1-yl)methyl]-8-(4-fluoro-1-methylindazol-7-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C32H32F5N7O2S — CID 156797641

IUPAC4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoroazetidin-1-yl)methyl]-8-(4-fluoro-1-methylindazol-7-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESC=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)c6cnn(C)c56)c(C(F)(F)F)cc24)SCC3CN2CC(F)C2)C[C@@H]1C
InChIInChI=1S/C32H32F5N7O2S/c1-5-25(45)43-16(2)10-42(11-17(43)3)30-21-8-23(32(35,36)37)26(20-6-7-24(34)22-9-38-40(4)27(20)22)29-28(21)44(31(46)39-30)19(15-47-29)14-41-12-18(33)13-41/h5-9,16-19H,1,10-15H2,2-4H3/t16-,17+,19?
InChIKeyGWTOMSUKLFTWSK-JJTKIYQPSA-N
MW673.71 g/mol
LogP5.02
Rot. Bonds5

About 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoroazetidin-1-yl)methyl]-8-(4-fluoro-1-methylindazol-7-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoroazetidin-1-yl)methyl]-8-(4-fluoro-1-methylindazol-7-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156797641) has the molecular formula C32H32F5N7O2S and a molecular weight of 673.71 g/mol. Its IUPAC name is 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoroazetidin-1-yl)methyl]-8-(4-fluoro-1-methylindazol-7-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoroazetidin-1-yl)methyl]-8-(4-fluoro-1-methylindazol-7-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID156797641
Molecular FormulaC32H32F5N7O2S
Molecular Weight673.71 g/mol
Exact Mass673.23
IUPAC Name4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoroazetidin-1-yl)methyl]-8-(4-fluoro-1-methylindazol-7-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESC=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)c6cnn(C)c56)c(C(F)(F)F)cc24)SCC3CN2CC(F)C2)C[C@@H]1C
InChIInChI=1S/C32H32F5N7O2S/c1-5-25(45)43-16(2)10-42(11-17(43)3)30-21-8-23(32(35,36)37)26(20-6-7-24(34)22-9-38-40(4)27(20)22)29-28(21)44(31(46)39-30)19(15-47-29)14-41-12-18(33)13-41/h5-9,16-19H,1,10-15H2,2-4H3/t16-,17+,19?
InChIKeyGWTOMSUKLFTWSK-JJTKIYQPSA-N
XLogP5.02
TPSA79.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.71
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoroazetidin-1-yl)methyl]-8-(4-fluoro-1-methylindazol-7-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoroazetidin-1-yl)methyl]-8-(4-fluoro-1-methylindazol-7-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156797641) is 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoroazetidin-1-yl)methyl]-8-(4-fluoro-1-methylindazol-7-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoroazetidin-1-yl)methyl]-8-(4-fluoro-1-methylindazol-7-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoroazetidin-1-yl)methyl]-8-(4-fluoro-1-methylindazol-7-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)c6cnn(C)c56)c(C(F)(F)F)cc24)SCC3CN2CC(F)C2)C[C@@H]1C.
What is the InChIKey of 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoroazetidin-1-yl)methyl]-8-(4-fluoro-1-methylindazol-7-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is GWTOMSUKLFTWSK-JJTKIYQPSA-N. The full InChI is InChI=1S/C32H32F5N7O2S/c1-5-25(45)43-16(2)10-42(11-17(43)3)30-21-8-23(32(35,36)37)26(20-6-7-24(34)22-9-38-40(4)27(20)22)29-28(21)44(31(46)39-30)19(15-47-29)14-41-12-18(33)13-41/h5-9,16-19H,1,10-15H2,2-4H3/t16-,17+,19?.
What are the key properties of 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoroazetidin-1-yl)methyl]-8-(4-fluoro-1-methylindazol-7-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoroazetidin-1-yl)methyl]-8-(4-fluoro-1-methylindazol-7-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 673.71 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoroazetidin-1-yl)methyl]-8-(4-fluoro-1-methylindazol-7-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 156797641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).