(1S,9S)-11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H24F3N5O2S — CID 98201813

IUPAC(1S,9S)-11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)(C)c1cc(C(F)(F)F)n(-c2nc(C(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)cs2)n1
InChIInChI=1S/C23H24F3N5O2S/c1-22(2,3)17-8-18(23(24,25)26)31(28-17)21-27-15(12-34-21)20(33)29-9-13-7-14(11-29)16-5-4-6-19(32)30(16)10-13/h4-6,8,12-14H,7,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyXMTJYCHOSOKXIF-KBPBESRZSA-N
MW491.54 g/mol
LogP4.07
Rot. Bonds2

About (1S,9S)-11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 98201813) has the molecular formula C23H24F3N5O2S and a molecular weight of 491.54 g/mol. Its IUPAC name is (1S,9S)-11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID98201813
Molecular FormulaC23H24F3N5O2S
Molecular Weight491.54 g/mol
Exact Mass491.16
IUPAC Name(1S,9S)-11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)(C)c1cc(C(F)(F)F)n(-c2nc(C(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)cs2)n1
InChIInChI=1S/C23H24F3N5O2S/c1-22(2,3)17-8-18(23(24,25)26)31(28-17)21-27-15(12-34-21)20(33)29-9-13-7-14(11-29)16-5-4-6-19(32)30(16)10-13/h4-6,8,12-14H,7,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyXMTJYCHOSOKXIF-KBPBESRZSA-N
XLogP4.07
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,9S)-11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 98201813) is (1S,9S)-11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(C)(C)c1cc(C(F)(F)F)n(-c2nc(C(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)cs2)n1.
What is the InChIKey of (1S,9S)-11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is XMTJYCHOSOKXIF-KBPBESRZSA-N. The full InChI is InChI=1S/C23H24F3N5O2S/c1-22(2,3)17-8-18(23(24,25)26)31(28-17)21-27-15(12-34-21)20(33)29-9-13-7-14(11-29)16-5-4-6-19(32)30(16)10-13/h4-6,8,12-14H,7,9-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of (1S,9S)-11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 491.54 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 98201813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).