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

C20H18F3N5O2S — CID 92919010

IUPAC(1R,9S)-11-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cs2)n1
InChIInChI=1S/C20H18F3N5O2S/c1-11-5-16(20(21,22)23)28(25-11)19-24-14(10-31-19)18(30)26-7-12-6-13(9-26)15-3-2-4-17(29)27(15)8-12/h2-5,10,12-13H,6-9H2,1H3/t12-,13+/m0/s1
InChIKeyUWNXENSQSXNBRF-QWHCGFSZSA-N
MW449.46 g/mol
LogP3.08
Rot. Bonds2

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

(1R,9S)-11-[2-[3-methyl-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 92919010) has the molecular formula C20H18F3N5O2S and a molecular weight of 449.46 g/mol. Its IUPAC name is (1R,9S)-11-[2-[3-methyl-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(1R,9S)-11-[2-[3-methyl-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 CID92919010
Molecular FormulaC20H18F3N5O2S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC Name(1R,9S)-11-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cs2)n1
InChIInChI=1S/C20H18F3N5O2S/c1-11-5-16(20(21,22)23)28(25-11)19-24-14(10-31-19)18(30)26-7-12-6-13(9-26)15-3-2-4-17(29)27(15)8-12/h2-5,10,12-13H,6-9H2,1H3/t12-,13+/m0/s1
InChIKeyUWNXENSQSXNBRF-QWHCGFSZSA-N
XLogP3.08
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[2-[3-methyl-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 (1R,9S)-11-[2-[3-methyl-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 92919010) is (1R,9S)-11-[2-[3-methyl-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 (1R,9S)-11-[2-[3-methyl-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 (1R,9S)-11-[2-[3-methyl-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 Cc1cc(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 (1R,9S)-11-[2-[3-methyl-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 UWNXENSQSXNBRF-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H18F3N5O2S/c1-11-5-16(20(21,22)23)28(25-11)19-24-14(10-31-19)18(30)26-7-12-6-13(9-26)15-3-2-4-17(29)27(15)8-12/h2-5,10,12-13H,6-9H2,1H3/t12-,13+/m0/s1.
What are the key properties of (1R,9S)-11-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[2-[3-methyl-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 449.46 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[2-[3-methyl-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 92919010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).