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

C30H31F3N6O3S — CID 156520179

IUPAC4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methyl-1H-indazol-4-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(-c5c(C)ccc6[nH]ncc56)c(C(F)(F)F)cc24)SCC3COC)C[C@@H]1C
InChIInChI=1S/C30H31F3N6O3S/c1-6-23(40)38-16(3)11-37(12-17(38)4)28-19-9-21(30(31,32)33)25(24-15(2)7-8-22-20(24)10-34-36-22)27-26(19)39(29(41)35-28)18(13-42-5)14-43-27/h6-10,16-18H,1,11-14H2,2-5H3,(H,34,36)/t16-,17+,18?
InChIKeyJBNOFJPXVBWCKH-JWTNVVGKSA-N
MW612.68 g/mol
LogP5.17
Rot. Bonds5

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

4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methyl-1H-indazol-4-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156520179) has the molecular formula C30H31F3N6O3S and a molecular weight of 612.68 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methyl-1H-indazol-4-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-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methyl-1H-indazol-4-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID156520179
Molecular FormulaC30H31F3N6O3S
Molecular Weight612.68 g/mol
Exact Mass612.21
IUPAC Name4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methyl-1H-indazol-4-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(-c5c(C)ccc6[nH]ncc56)c(C(F)(F)F)cc24)SCC3COC)C[C@@H]1C
InChIInChI=1S/C30H31F3N6O3S/c1-6-23(40)38-16(3)11-37(12-17(38)4)28-19-9-21(30(31,32)33)25(24-15(2)7-8-22-20(24)10-34-36-22)27-26(19)39(29(41)35-28)18(13-42-5)14-43-27/h6-10,16-18H,1,11-14H2,2-5H3,(H,34,36)/t16-,17+,18?
InChIKeyJBNOFJPXVBWCKH-JWTNVVGKSA-N
XLogP5.17
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.68
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methyl-1H-indazol-4-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-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methyl-1H-indazol-4-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156520179) is 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methyl-1H-indazol-4-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-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methyl-1H-indazol-4-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-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methyl-1H-indazol-4-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(-c5c(C)ccc6[nH]ncc56)c(C(F)(F)F)cc24)SCC3COC)C[C@@H]1C.
What is the InChIKey of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methyl-1H-indazol-4-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 JBNOFJPXVBWCKH-JWTNVVGKSA-N. The full InChI is InChI=1S/C30H31F3N6O3S/c1-6-23(40)38-16(3)11-37(12-17(38)4)28-19-9-21(30(31,32)33)25(24-15(2)7-8-22-20(24)10-34-36-22)27-26(19)39(29(41)35-28)18(13-42-5)14-43-27/h6-10,16-18H,1,11-14H2,2-5H3,(H,34,36)/t16-,17+,18?.
What are the key properties of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methyl-1H-indazol-4-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methyl-1H-indazol-4-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 612.68 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methyl-1H-indazol-4-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 156520179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).