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

C30H29F3N6O6 — CID 134496252

IUPAC4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(3-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cnn2cc(OCCCO)cc(-c3ccc(N4CCN(C(=O)[C@@H](O)c5ccccc5)CC4)nc3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C28H28N6O4.C2HF3O2/c29-16-22-18-31-34-19-23(38-14-4-13-35)15-24(26(22)34)21-7-8-25(30-17-21)32-9-11-33(12-10-32)28(37)27(36)20-5-2-1-3-6-20;3-2(4,5)1(6)7/h1-3,5-8,15,17-19,27,35-36H,4,9-14H2;(H,6,7)/t27-;/m0./s1
InChIKeyQOXMYTSFOKUASQ-YCBFMBTMSA-N
MW626.59 g/mol
LogP3.04
Rot. Bonds8

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

4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(3-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 134496252) has the molecular formula C30H29F3N6O6 and a molecular weight of 626.59 g/mol. Its IUPAC name is 4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(3-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(3-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID134496252
Molecular FormulaC30H29F3N6O6
Molecular Weight626.59 g/mol
Exact Mass626.21
IUPAC Name4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(3-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cnn2cc(OCCCO)cc(-c3ccc(N4CCN(C(=O)[C@@H](O)c5ccccc5)CC4)nc3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C28H28N6O4.C2HF3O2/c29-16-22-18-31-34-19-23(38-14-4-13-35)15-24(26(22)34)21-7-8-25(30-17-21)32-9-11-33(12-10-32)28(37)27(36)20-5-2-1-3-6-20;3-2(4,5)1(6)7/h1-3,5-8,15,17-19,27,35-36H,4,9-14H2;(H,6,7)/t27-;/m0./s1
InChIKeyQOXMYTSFOKUASQ-YCBFMBTMSA-N
XLogP3.04
TPSA164.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.59
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(3-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(3-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 134496252) is 4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(3-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(3-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(3-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1cnn2cc(OCCCO)cc(-c3ccc(N4CCN(C(=O)[C@@H](O)c5ccccc5)CC4)nc3)c12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(3-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is QOXMYTSFOKUASQ-YCBFMBTMSA-N. The full InChI is InChI=1S/C28H28N6O4.C2HF3O2/c29-16-22-18-31-34-19-23(38-14-4-13-35)15-24(26(22)34)21-7-8-25(30-17-21)32-9-11-33(12-10-32)28(37)27(36)20-5-2-1-3-6-20;3-2(4,5)1(6)7/h1-3,5-8,15,17-19,27,35-36H,4,9-14H2;(H,6,7)/t27-;/m0./s1.
What are the key properties of 4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(3-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(3-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 626.59 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(3-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134496252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).