(12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxo-1-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C32H28F5N5O3S — CID 169267962

IUPAC(12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxo-1-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESC=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H](n2ccccc2=O)C3)C[C@@H]1C
InChIInChI=1S/C32H28F5N5O3S/c1-4-25(43)42-17(2)13-39(14-18(42)3)30-22-12-23(32(35,36)37)27(21-9-8-19(33)11-24(21)34)29-28(22)41(31(45)38-30)15-20(16-46-29)40-10-6-5-7-26(40)44/h4-12,17-18,20H,1,13-16H2,2-3H3/t17-,18+,20-/m0/s1
InChIKeyGUPMUJYZUWSOGH-NSHGMRRFSA-N
MW657.67 g/mol
LogP5.48
Rot. Bonds4

About (12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxo-1-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

(12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxo-1-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 169267962) has the molecular formula C32H28F5N5O3S and a molecular weight of 657.67 g/mol. Its IUPAC name is (12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxo-1-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

Compound Name(12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxo-1-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
PubChem CID169267962
Molecular FormulaC32H28F5N5O3S
Molecular Weight657.67 g/mol
Exact Mass657.18
IUPAC Name(12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxo-1-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESC=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H](n2ccccc2=O)C3)C[C@@H]1C
InChIInChI=1S/C32H28F5N5O3S/c1-4-25(43)42-17(2)13-39(14-18(42)3)30-22-12-23(32(35,36)37)27(21-9-8-19(33)11-24(21)34)29-28(22)41(31(45)38-30)15-20(16-46-29)40-10-6-5-7-26(40)44/h4-12,17-18,20H,1,13-16H2,2-3H3/t17-,18+,20-/m0/s1
InChIKeyGUPMUJYZUWSOGH-NSHGMRRFSA-N
XLogP5.48
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.67
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxo-1-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxo-1-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The IUPAC name of (12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxo-1-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 169267962) is (12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxo-1-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.
What is the SMILES notation for (12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxo-1-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The canonical SMILES for (12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxo-1-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H](n2ccccc2=O)C3)C[C@@H]1C.
What is the InChIKey of (12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxo-1-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The InChIKey is GUPMUJYZUWSOGH-NSHGMRRFSA-N. The full InChI is InChI=1S/C32H28F5N5O3S/c1-4-25(43)42-17(2)13-39(14-18(42)3)30-22-12-23(32(35,36)37)27(21-9-8-19(33)11-24(21)34)29-28(22)41(31(45)38-30)15-20(16-46-29)40-10-6-5-7-26(40)44/h4-12,17-18,20H,1,13-16H2,2-3H3/t17-,18+,20-/m0/s1.
What are the key properties of (12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxo-1-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
(12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxo-1-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 657.67 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxo-1-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 169267962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).