3-amino-5-[3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propyl]-1H-pyrazole-4-carbonitrile;2,2,2-trifluoroacetic acid

C20H20F4N6O2 — CID 166223491

IUPAC3-amino-5-[3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propyl]-1H-pyrazole-4-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCc1cc(N(C)CCCc2[nH]nc(N)c2C#N)c2cc(F)ccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19FN6.C2HF3O2/c1-11-8-17(13-9-12(19)5-6-15(13)22-11)25(2)7-3-4-16-14(10-20)18(21)24-23-16;3-2(4,5)1(6)7/h5-6,8-9H,3-4,7H2,1-2H3,(H3,21,23,24);(H,6,7)
InChIKeyALDQAYBMMJYNAL-UHFFFAOYSA-N
MW452.41 g/mol
LogP3.56
Rot. Bonds5

About 3-amino-5-[3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propyl]-1H-pyrazole-4-carbonitrile;2,2,2-trifluoroacetic acid

3-amino-5-[3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propyl]-1H-pyrazole-4-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 166223491) has the molecular formula C20H20F4N6O2 and a molecular weight of 452.41 g/mol. Its IUPAC name is 3-amino-5-[3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propyl]-1H-pyrazole-4-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-amino-5-[3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propyl]-1H-pyrazole-4-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID166223491
Molecular FormulaC20H20F4N6O2
Molecular Weight452.41 g/mol
Exact Mass452.16
IUPAC Name3-amino-5-[3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propyl]-1H-pyrazole-4-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCc1cc(N(C)CCCc2[nH]nc(N)c2C#N)c2cc(F)ccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19FN6.C2HF3O2/c1-11-8-17(13-9-12(19)5-6-15(13)22-11)25(2)7-3-4-16-14(10-20)18(21)24-23-16;3-2(4,5)1(6)7/h5-6,8-9H,3-4,7H2,1-2H3,(H3,21,23,24);(H,6,7)
InChIKeyALDQAYBMMJYNAL-UHFFFAOYSA-N
XLogP3.56
TPSA131.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propyl]-1H-pyrazole-4-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-amino-5-[3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propyl]-1H-pyrazole-4-carbonitrile;2,2,2-trifluoroacetic acid (CID 166223491) is 3-amino-5-[3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propyl]-1H-pyrazole-4-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-amino-5-[3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propyl]-1H-pyrazole-4-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-amino-5-[3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propyl]-1H-pyrazole-4-carbonitrile;2,2,2-trifluoroacetic acid is Cc1cc(N(C)CCCc2[nH]nc(N)c2C#N)c2cc(F)ccc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-5-[3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propyl]-1H-pyrazole-4-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is ALDQAYBMMJYNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6.C2HF3O2/c1-11-8-17(13-9-12(19)5-6-15(13)22-11)25(2)7-3-4-16-14(10-20)18(21)24-23-16;3-2(4,5)1(6)7/h5-6,8-9H,3-4,7H2,1-2H3,(H3,21,23,24);(H,6,7).
What are the key properties of 3-amino-5-[3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propyl]-1H-pyrazole-4-carbonitrile;2,2,2-trifluoroacetic acid?
3-amino-5-[3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propyl]-1H-pyrazole-4-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 452.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propyl]-1H-pyrazole-4-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166223491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).