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

C31H31F3N6O6 — CID 134496172

IUPAC6-(3-hydroxypropoxy)-4-[6-[4-[(2S)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCO[C@H](C(=O)N1CCN(c2ccc(-c3cc(OCCCO)cn4ncc(C#N)c34)cn2)CC1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30N6O4.C2HF3O2/c1-38-28(21-6-3-2-4-7-21)29(37)34-12-10-33(11-13-34)26-9-8-22(18-31-26)25-16-24(39-15-5-14-36)20-35-27(25)23(17-30)19-32-35;3-2(4,5)1(6)7/h2-4,6-9,16,18-20,28,36H,5,10-15H2,1H3;(H,6,7)/t28-;/m0./s1
InChIKeyKBTHXTNEFBOYDM-JCOPYZAKSA-N
MW640.62 g/mol
LogP3.70
Rot. Bonds9

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

6-(3-hydroxypropoxy)-4-[6-[4-[(2S)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 134496172) has the molecular formula C31H31F3N6O6 and a molecular weight of 640.62 g/mol. Its IUPAC name is 6-(3-hydroxypropoxy)-4-[6-[4-[(2S)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(3-hydroxypropoxy)-4-[6-[4-[(2S)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID134496172
Molecular FormulaC31H31F3N6O6
Molecular Weight640.62 g/mol
Exact Mass640.23
IUPAC Name6-(3-hydroxypropoxy)-4-[6-[4-[(2S)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCO[C@H](C(=O)N1CCN(c2ccc(-c3cc(OCCCO)cn4ncc(C#N)c34)cn2)CC1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30N6O4.C2HF3O2/c1-38-28(21-6-3-2-4-7-21)29(37)34-12-10-33(11-13-34)26-9-8-22(18-31-26)25-16-24(39-15-5-14-36)20-35-27(25)23(17-30)19-32-35;3-2(4,5)1(6)7/h2-4,6-9,16,18-20,28,36H,5,10-15H2,1H3;(H,6,7)/t28-;/m0./s1
InChIKeyKBTHXTNEFBOYDM-JCOPYZAKSA-N
XLogP3.70
TPSA153.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.62
LogP ≤ 53.70
H-Bond Donors ≤ 52
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 6-(3-hydroxypropoxy)-4-[6-[4-[(2S)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(3-hydroxypropoxy)-4-[6-[4-[(2S)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 134496172) is 6-(3-hydroxypropoxy)-4-[6-[4-[(2S)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(3-hydroxypropoxy)-4-[6-[4-[(2S)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(3-hydroxypropoxy)-4-[6-[4-[(2S)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is CO[C@H](C(=O)N1CCN(c2ccc(-c3cc(OCCCO)cn4ncc(C#N)c34)cn2)CC1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(3-hydroxypropoxy)-4-[6-[4-[(2S)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is KBTHXTNEFBOYDM-JCOPYZAKSA-N. The full InChI is InChI=1S/C29H30N6O4.C2HF3O2/c1-38-28(21-6-3-2-4-7-21)29(37)34-12-10-33(11-13-34)26-9-8-22(18-31-26)25-16-24(39-15-5-14-36)20-35-27(25)23(17-30)19-32-35;3-2(4,5)1(6)7/h2-4,6-9,16,18-20,28,36H,5,10-15H2,1H3;(H,6,7)/t28-;/m0./s1.
What are the key properties of 6-(3-hydroxypropoxy)-4-[6-[4-[(2S)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
6-(3-hydroxypropoxy)-4-[6-[4-[(2S)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 640.62 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxypropoxy)-4-[6-[4-[(2S)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134496172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).