4-[6-[4-[2-(5-fluoro-2-pyridinyl)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

C29H27F4N7O5 — CID 134496015

IUPAC4-[6-[4-[2-(5-fluoro-2-pyridinyl)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(O)COc1cc(-c2ccc(N3CCN(C(=O)Cc4ccc(F)cn4)CC3)nc2)c2c(C#N)cnn2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26FN7O3.C2HF3O2/c1-18(36)17-38-23-11-24(27-20(12-29)14-32-35(27)16-23)19-2-5-25(31-13-19)33-6-8-34(9-7-33)26(37)10-22-4-3-21(28)15-30-22;3-2(4,5)1(6)7/h2-5,11,13-16,18,36H,6-10,17H2,1H3;(H,6,7)
InChIKeyZYSTYUNHJIDWJQ-UHFFFAOYSA-N
MW629.57 g/mol
LogP3.09
Rot. Bonds7

About 4-[6-[4-[2-(5-fluoro-2-pyridinyl)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

4-[6-[4-[2-(5-fluoro-2-pyridinyl)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 134496015) has the molecular formula C29H27F4N7O5 and a molecular weight of 629.57 g/mol. Its IUPAC name is 4-[6-[4-[2-(5-fluoro-2-pyridinyl)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[6-[4-[2-(5-fluoro-2-pyridinyl)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID134496015
Molecular FormulaC29H27F4N7O5
Molecular Weight629.57 g/mol
Exact Mass629.20
IUPAC Name4-[6-[4-[2-(5-fluoro-2-pyridinyl)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(O)COc1cc(-c2ccc(N3CCN(C(=O)Cc4ccc(F)cn4)CC3)nc2)c2c(C#N)cnn2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26FN7O3.C2HF3O2/c1-18(36)17-38-23-11-24(27-20(12-29)14-32-35(27)16-23)19-2-5-25(31-13-19)33-6-8-34(9-7-33)26(37)10-22-4-3-21(28)15-30-22;3-2(4,5)1(6)7/h2-5,11,13-16,18,36H,6-10,17H2,1H3;(H,6,7)
InChIKeyZYSTYUNHJIDWJQ-UHFFFAOYSA-N
XLogP3.09
TPSA157.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.57
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[6-[4-[2-(5-fluoro-2-pyridinyl)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[2-(5-fluoro-2-pyridinyl)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[6-[4-[2-(5-fluoro-2-pyridinyl)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 134496015) is 4-[6-[4-[2-(5-fluoro-2-pyridinyl)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[6-[4-[2-(5-fluoro-2-pyridinyl)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[6-[4-[2-(5-fluoro-2-pyridinyl)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is CC(O)COc1cc(-c2ccc(N3CCN(C(=O)Cc4ccc(F)cn4)CC3)nc2)c2c(C#N)cnn2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[6-[4-[2-(5-fluoro-2-pyridinyl)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is ZYSTYUNHJIDWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O3.C2HF3O2/c1-18(36)17-38-23-11-24(27-20(12-29)14-32-35(27)16-23)19-2-5-25(31-13-19)33-6-8-34(9-7-33)26(37)10-22-4-3-21(28)15-30-22;3-2(4,5)1(6)7/h2-5,11,13-16,18,36H,6-10,17H2,1H3;(H,6,7).
What are the key properties of 4-[6-[4-[2-(5-fluoro-2-pyridinyl)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
4-[6-[4-[2-(5-fluoro-2-pyridinyl)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 629.57 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[2-(5-fluoro-2-pyridinyl)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134496015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).