(3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-(2,6-dimethylquinolin-4-yl)methanone;2,2,2-trifluoroacetic acid

C23H23F3N4O3 — CID 154887221

IUPAC(3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-(2,6-dimethylquinolin-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc2nc(C)cc(C(=O)N3CCc4[nH]nc(C5CC5)c4C3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4O.C2HF3O2/c1-12-3-6-18-15(9-12)16(10-13(2)22-18)21(26)25-8-7-19-17(11-25)20(24-23-19)14-4-5-14;3-2(4,5)1(6)7/h3,6,9-10,14H,4-5,7-8,11H2,1-2H3,(H,23,24);(H,6,7)
InChIKeyQBTCHZGXDJEPKZ-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.28
Rot. Bonds2

About (3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-(2,6-dimethylquinolin-4-yl)methanone;2,2,2-trifluoroacetic acid

(3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-(2,6-dimethylquinolin-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 154887221) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is (3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-(2,6-dimethylquinolin-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-(2,6-dimethylquinolin-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID154887221
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name(3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-(2,6-dimethylquinolin-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc2nc(C)cc(C(=O)N3CCc4[nH]nc(C5CC5)c4C3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4O.C2HF3O2/c1-12-3-6-18-15(9-12)16(10-13(2)22-18)21(26)25-8-7-19-17(11-25)20(24-23-19)14-4-5-14;3-2(4,5)1(6)7/h3,6,9-10,14H,4-5,7-8,11H2,1-2H3,(H,23,24);(H,6,7)
InChIKeyQBTCHZGXDJEPKZ-UHFFFAOYSA-N
XLogP4.28
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-(2,6-dimethylquinolin-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-(2,6-dimethylquinolin-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 154887221) is (3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-(2,6-dimethylquinolin-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-(2,6-dimethylquinolin-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-(2,6-dimethylquinolin-4-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ccc2nc(C)cc(C(=O)N3CCc4[nH]nc(C5CC5)c4C3)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-(2,6-dimethylquinolin-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is QBTCHZGXDJEPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O.C2HF3O2/c1-12-3-6-18-15(9-12)16(10-13(2)22-18)21(26)25-8-7-19-17(11-25)20(24-23-19)14-4-5-14;3-2(4,5)1(6)7/h3,6,9-10,14H,4-5,7-8,11H2,1-2H3,(H,23,24);(H,6,7).
What are the key properties of (3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-(2,6-dimethylquinolin-4-yl)methanone;2,2,2-trifluoroacetic acid?
(3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-(2,6-dimethylquinolin-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 460.46 g/mol, XLogP of 4.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-(2,6-dimethylquinolin-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).