(1S,7R)-1,3,10,10-tetramethyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;2,2,2-trifluoroacetic acid

C19H22F6N4O3 — CID 172855629

IUPAC(1S,7R)-1,3,10,10-tetramethyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;2,2,2-trifluoroacetic acid
SMILESCn1c2c(c(=O)n1Cc1cn[nH]c1C(F)(F)F)[C@@H]1CC[C@@]2(C)C1(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21F3N4O.C2HF3O2/c1-15(2)10-5-6-16(15,3)13-11(10)14(25)24(23(13)4)8-9-7-21-22-12(9)17(18,19)20;3-2(4,5)1(6)7/h7,10H,5-6,8H2,1-4H3,(H,21,22);(H,6,7)/t10-,16+;/m0./s1
InChIKeyYQYDYYSZUIGUJQ-XVQZZTKGSA-N
MW468.40 g/mol
LogP3.79
Rot. Bonds2

About (1S,7R)-1,3,10,10-tetramethyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;2,2,2-trifluoroacetic acid

(1S,7R)-1,3,10,10-tetramethyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;2,2,2-trifluoroacetic acid (PubChem CID 172855629) has the molecular formula C19H22F6N4O3 and a molecular weight of 468.40 g/mol. Its IUPAC name is (1S,7R)-1,3,10,10-tetramethyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,7R)-1,3,10,10-tetramethyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;2,2,2-trifluoroacetic acid
PubChem CID172855629
Molecular FormulaC19H22F6N4O3
Molecular Weight468.40 g/mol
Exact Mass468.16
IUPAC Name(1S,7R)-1,3,10,10-tetramethyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;2,2,2-trifluoroacetic acid
SMILESCn1c2c(c(=O)n1Cc1cn[nH]c1C(F)(F)F)[C@@H]1CC[C@@]2(C)C1(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21F3N4O.C2HF3O2/c1-15(2)10-5-6-16(15,3)13-11(10)14(25)24(23(13)4)8-9-7-21-22-12(9)17(18,19)20;3-2(4,5)1(6)7/h7,10H,5-6,8H2,1-4H3,(H,21,22);(H,6,7)/t10-,16+;/m0./s1
InChIKeyYQYDYYSZUIGUJQ-XVQZZTKGSA-N
XLogP3.79
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,7R)-1,3,10,10-tetramethyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7R)-1,3,10,10-tetramethyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,7R)-1,3,10,10-tetramethyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;2,2,2-trifluoroacetic acid (CID 172855629) is (1S,7R)-1,3,10,10-tetramethyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,7R)-1,3,10,10-tetramethyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,7R)-1,3,10,10-tetramethyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;2,2,2-trifluoroacetic acid is Cn1c2c(c(=O)n1Cc1cn[nH]c1C(F)(F)F)[C@@H]1CC[C@@]2(C)C1(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,7R)-1,3,10,10-tetramethyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is YQYDYYSZUIGUJQ-XVQZZTKGSA-N. The full InChI is InChI=1S/C17H21F3N4O.C2HF3O2/c1-15(2)10-5-6-16(15,3)13-11(10)14(25)24(23(13)4)8-9-7-21-22-12(9)17(18,19)20;3-2(4,5)1(6)7/h7,10H,5-6,8H2,1-4H3,(H,21,22);(H,6,7)/t10-,16+;/m0./s1.
What are the key properties of (1S,7R)-1,3,10,10-tetramethyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;2,2,2-trifluoroacetic acid?
(1S,7R)-1,3,10,10-tetramethyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 468.40 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-1,3,10,10-tetramethyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172855629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).