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

C33H36F5N5O2S — CID 156506976

IUPAC(12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-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)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H]3CC2CCN(CC)CC2)[C@@H](C)C1
InChIInChI=1S/C33H36F5N5O2S/c1-4-27(44)41-12-13-42(19(3)17-41)31-24-16-25(33(36,37)38)28(23-7-6-21(34)15-26(23)35)30-29(24)43(32(45)39-31)22(18-46-30)14-20-8-10-40(5-2)11-9-20/h4,6-7,15-16,19-20,22H,1,5,8-14,17-18H2,2-3H3/t19-,22-/m0/s1
InChIKeyGOPNFNYQABDKRO-UGKGYDQZSA-N
MW661.74 g/mol
LogP6.35
Rot. Bonds6

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

(12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156506976) has the molecular formula C33H36F5N5O2S and a molecular weight of 661.74 g/mol. Its IUPAC name is (12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-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 Name(12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID156506976
Molecular FormulaC33H36F5N5O2S
Molecular Weight661.74 g/mol
Exact Mass661.25
IUPAC Name(12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-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)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H]3CC2CCN(CC)CC2)[C@@H](C)C1
InChIInChI=1S/C33H36F5N5O2S/c1-4-27(44)41-12-13-42(19(3)17-41)31-24-16-25(33(36,37)38)28(23-7-6-21(34)15-26(23)35)30-29(24)43(32(45)39-31)22(18-46-30)14-20-8-10-40(5-2)11-9-20/h4,6-7,15-16,19-20,22H,1,5,8-14,17-18H2,2-3H3/t19-,22-/m0/s1
InChIKeyGOPNFNYQABDKRO-UGKGYDQZSA-N
XLogP6.35
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.74
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-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 (12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156506976) is (12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-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 (12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-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 (12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-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)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H]3CC2CCN(CC)CC2)[C@@H](C)C1.
What is the InChIKey of (12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-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 GOPNFNYQABDKRO-UGKGYDQZSA-N. The full InChI is InChI=1S/C33H36F5N5O2S/c1-4-27(44)41-12-13-42(19(3)17-41)31-24-16-25(33(36,37)38)28(23-7-6-21(34)15-26(23)35)30-29(24)43(32(45)39-31)22(18-46-30)14-20-8-10-40(5-2)11-9-20/h4,6-7,15-16,19-20,22H,1,5,8-14,17-18H2,2-3H3/t19-,22-/m0/s1.
What are the key properties of (12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
(12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-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 661.74 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-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 156506976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).