4-(2-bromo-3-cyanophenyl)-6-piperidin-3-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid

C21H18BrF3N6O2 — CID 135584109

IUPAC4-(2-bromo-3-cyanophenyl)-6-piperidin-3-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CC1=C(C2CCCNC2)Nc2[nH]ncc2C1c1cccc(C#N)c1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17BrN6.C2HF3O2/c20-17-11(7-21)3-1-5-13(17)16-14(8-22)18(12-4-2-6-23-9-12)25-19-15(16)10-24-26-19;3-2(4,5)1(6)7/h1,3,5,10,12,16,23H,2,4,6,9H2,(H2,24,25,26);(H,6,7)
InChIKeyPVYMYGGGWVCUPM-UHFFFAOYSA-N
MW523.31 g/mol
LogP4.01
Rot. Bonds2

About 4-(2-bromo-3-cyanophenyl)-6-piperidin-3-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid

4-(2-bromo-3-cyanophenyl)-6-piperidin-3-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 135584109) has the molecular formula C21H18BrF3N6O2 and a molecular weight of 523.31 g/mol. Its IUPAC name is 4-(2-bromo-3-cyanophenyl)-6-piperidin-3-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-bromo-3-cyanophenyl)-6-piperidin-3-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID135584109
Molecular FormulaC21H18BrF3N6O2
Molecular Weight523.31 g/mol
Exact Mass522.06
IUPAC Name4-(2-bromo-3-cyanophenyl)-6-piperidin-3-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CC1=C(C2CCCNC2)Nc2[nH]ncc2C1c1cccc(C#N)c1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17BrN6.C2HF3O2/c20-17-11(7-21)3-1-5-13(17)16-14(8-22)18(12-4-2-6-23-9-12)25-19-15(16)10-24-26-19;3-2(4,5)1(6)7/h1,3,5,10,12,16,23H,2,4,6,9H2,(H2,24,25,26);(H,6,7)
InChIKeyPVYMYGGGWVCUPM-UHFFFAOYSA-N
XLogP4.01
TPSA137.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.31
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-(2-bromo-3-cyanophenyl)-6-piperidin-3-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3-cyanophenyl)-6-piperidin-3-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-bromo-3-cyanophenyl)-6-piperidin-3-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid (CID 135584109) is 4-(2-bromo-3-cyanophenyl)-6-piperidin-3-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-bromo-3-cyanophenyl)-6-piperidin-3-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-bromo-3-cyanophenyl)-6-piperidin-3-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid is N#CC1=C(C2CCCNC2)Nc2[nH]ncc2C1c1cccc(C#N)c1Br.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2-bromo-3-cyanophenyl)-6-piperidin-3-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is PVYMYGGGWVCUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN6.C2HF3O2/c20-17-11(7-21)3-1-5-13(17)16-14(8-22)18(12-4-2-6-23-9-12)25-19-15(16)10-24-26-19;3-2(4,5)1(6)7/h1,3,5,10,12,16,23H,2,4,6,9H2,(H2,24,25,26);(H,6,7).
What are the key properties of 4-(2-bromo-3-cyanophenyl)-6-piperidin-3-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid?
4-(2-bromo-3-cyanophenyl)-6-piperidin-3-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 523.31 g/mol, XLogP of 4.01, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3-cyanophenyl)-6-piperidin-3-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135584109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).