(1S,9R)-11-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid

C22H23F3N6O3 — CID 154890690

IUPAC(1S,9R)-11-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)nc1-c1ccnn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N6O.C2HF3O2/c1-13-9-21-20(23-19(13)17-6-7-22-24(17)2)25-10-14-8-15(12-25)16-4-3-5-18(27)26(16)11-14;3-2(4,5)1(6)7/h3-7,9,14-15H,8,10-12H2,1-2H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyCADNGFLQRXZPHI-LIOBNPLQSA-N
MW476.46 g/mol
LogP2.60
Rot. Bonds2

About (1S,9R)-11-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid

(1S,9R)-11-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid (PubChem CID 154890690) has the molecular formula C22H23F3N6O3 and a molecular weight of 476.46 g/mol. Its IUPAC name is (1S,9R)-11-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,9R)-11-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid
PubChem CID154890690
Molecular FormulaC22H23F3N6O3
Molecular Weight476.46 g/mol
Exact Mass476.18
IUPAC Name(1S,9R)-11-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)nc1-c1ccnn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N6O.C2HF3O2/c1-13-9-21-20(23-19(13)17-6-7-22-24(17)2)25-10-14-8-15(12-25)16-4-3-5-18(27)26(16)11-14;3-2(4,5)1(6)7/h3-7,9,14-15H,8,10-12H2,1-2H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyCADNGFLQRXZPHI-LIOBNPLQSA-N
XLogP2.60
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,9R)-11-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,9R)-11-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid (CID 154890690) is (1S,9R)-11-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,9R)-11-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,9R)-11-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid is Cc1cnc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)nc1-c1ccnn1C.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,9R)-11-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is CADNGFLQRXZPHI-LIOBNPLQSA-N. The full InChI is InChI=1S/C20H22N6O.C2HF3O2/c1-13-9-21-20(23-19(13)17-6-7-22-24(17)2)25-10-14-8-15(12-25)16-4-3-5-18(27)26(16)11-14;3-2(4,5)1(6)7/h3-7,9,14-15H,8,10-12H2,1-2H3;(H,6,7)/t14-,15+;/m1./s1.
What are the key properties of (1S,9R)-11-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid?
(1S,9R)-11-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 476.46 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154890690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).