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

C32H33F6N5O2S — CID 156506716

IUPAC(12S)-12-[[1-(2,2-difluoroethyl)azetidin-3-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C(F)(F)F)cc24)SC[C@@H]3CC2CN(CC(F)F)C2)C[C@H]1C
InChIInChI=1S/C32H33F6N5O2S/c1-4-26(44)41-11-18(3)42(12-17(41)2)30-23-10-24(32(36,37)38)27(20-5-7-21(33)8-6-20)29-28(23)43(31(45)39-30)22(16-46-29)9-19-13-40(14-19)15-25(34)35/h4-8,10,17-19,22,25H,1,9,11-16H2,2-3H3/t17-,18+,22+/m1/s1
InChIKeyGWIOJPFLADPWNU-FGSXEWAUSA-N
MW665.70 g/mol
LogP6.07
Rot. Bonds7

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

(12S)-12-[[1-(2,2-difluoroethyl)azetidin-3-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156506716) has the molecular formula C32H33F6N5O2S and a molecular weight of 665.70 g/mol. Its IUPAC name is (12S)-12-[[1-(2,2-difluoroethyl)azetidin-3-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-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)-12-[[1-(2,2-difluoroethyl)azetidin-3-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID156506716
Molecular FormulaC32H33F6N5O2S
Molecular Weight665.70 g/mol
Exact Mass665.23
IUPAC Name(12S)-12-[[1-(2,2-difluoroethyl)azetidin-3-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C(F)(F)F)cc24)SC[C@@H]3CC2CN(CC(F)F)C2)C[C@H]1C
InChIInChI=1S/C32H33F6N5O2S/c1-4-26(44)41-11-18(3)42(12-17(41)2)30-23-10-24(32(36,37)38)27(20-5-7-21(33)8-6-20)29-28(23)43(31(45)39-30)22(16-46-29)9-19-13-40(14-19)15-25(34)35/h4-8,10,17-19,22,25H,1,9,11-16H2,2-3H3/t17-,18+,22+/m1/s1
InChIKeyGWIOJPFLADPWNU-FGSXEWAUSA-N
XLogP6.07
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.70
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (12S)-12-[[1-(2,2-difluoroethyl)azetidin-3-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-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)-12-[[1-(2,2-difluoroethyl)azetidin-3-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-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)-12-[[1-(2,2-difluoroethyl)azetidin-3-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156506716) is (12S)-12-[[1-(2,2-difluoroethyl)azetidin-3-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-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)-12-[[1-(2,2-difluoroethyl)azetidin-3-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-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)-12-[[1-(2,2-difluoroethyl)azetidin-3-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-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)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C(F)(F)F)cc24)SC[C@@H]3CC2CN(CC(F)F)C2)C[C@H]1C.
What is the InChIKey of (12S)-12-[[1-(2,2-difluoroethyl)azetidin-3-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is GWIOJPFLADPWNU-FGSXEWAUSA-N. The full InChI is InChI=1S/C32H33F6N5O2S/c1-4-26(44)41-11-18(3)42(12-17(41)2)30-23-10-24(32(36,37)38)27(20-5-7-21(33)8-6-20)29-28(23)43(31(45)39-30)22(16-46-29)9-19-13-40(14-19)15-25(34)35/h4-8,10,17-19,22,25H,1,9,11-16H2,2-3H3/t17-,18+,22+/m1/s1.
What are the key properties of (12S)-12-[[1-(2,2-difluoroethyl)azetidin-3-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
(12S)-12-[[1-(2,2-difluoroethyl)azetidin-3-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-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 665.70 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-[[1-(2,2-difluoroethyl)azetidin-3-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-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 156506716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).