3,3,3-trifluoro-2-methoxy-1-[4-[5-[3-(methyliminomethyl)-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylpropan-1-one

C32H31F3N8O2 — CID 138608104

IUPAC3,3,3-trifluoro-2-methoxy-1-[4-[5-[3-(methyliminomethyl)-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylpropan-1-one
SMILESC/N=C/c1cnn2cc(-c3cnn(C)c3)cc(-c3ccc(N4CCN(C(=O)C(OC)(c5ccccc5)C(F)(F)F)CC4)nc3)c12
InChIInChI=1S/C32H31F3N8O2/c1-36-16-24-18-39-43-21-23(25-19-38-40(2)20-25)15-27(29(24)43)22-9-10-28(37-17-22)41-11-13-42(14-12-41)30(44)31(45-3,32(33,34)35)26-7-5-4-6-8-26/h4-10,15-21H,11-14H2,1-3H3/b36-16+
InChIKeyCRUNNRDEOSNLKO-ODQASSKESA-N
MW616.65 g/mol
LogP4.60
Rot. Bonds7

About 3,3,3-trifluoro-2-methoxy-1-[4-[5-[3-(methyliminomethyl)-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylpropan-1-one

3,3,3-trifluoro-2-methoxy-1-[4-[5-[3-(methyliminomethyl)-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylpropan-1-one (PubChem CID 138608104) has the molecular formula C32H31F3N8O2 and a molecular weight of 616.65 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methoxy-1-[4-[5-[3-(methyliminomethyl)-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methoxy-1-[4-[5-[3-(methyliminomethyl)-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylpropan-1-one
PubChem CID138608104
Molecular FormulaC32H31F3N8O2
Molecular Weight616.65 g/mol
Exact Mass616.25
IUPAC Name3,3,3-trifluoro-2-methoxy-1-[4-[5-[3-(methyliminomethyl)-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylpropan-1-one
SMILESC/N=C/c1cnn2cc(-c3cnn(C)c3)cc(-c3ccc(N4CCN(C(=O)C(OC)(c5ccccc5)C(F)(F)F)CC4)nc3)c12
InChIInChI=1S/C32H31F3N8O2/c1-36-16-24-18-39-43-21-23(25-19-38-40(2)20-25)15-27(29(24)43)22-9-10-28(37-17-22)41-11-13-42(14-12-41)30(44)31(45-3,32(33,34)35)26-7-5-4-6-8-26/h4-10,15-21H,11-14H2,1-3H3/b36-16+
InChIKeyCRUNNRDEOSNLKO-ODQASSKESA-N
XLogP4.60
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.65
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methoxy-1-[4-[5-[3-(methyliminomethyl)-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylpropan-1-one?
The IUPAC name of 3,3,3-trifluoro-2-methoxy-1-[4-[5-[3-(methyliminomethyl)-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylpropan-1-one (CID 138608104) is 3,3,3-trifluoro-2-methoxy-1-[4-[5-[3-(methyliminomethyl)-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylpropan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-2-methoxy-1-[4-[5-[3-(methyliminomethyl)-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylpropan-1-one?
The canonical SMILES for 3,3,3-trifluoro-2-methoxy-1-[4-[5-[3-(methyliminomethyl)-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylpropan-1-one is C/N=C/c1cnn2cc(-c3cnn(C)c3)cc(-c3ccc(N4CCN(C(=O)C(OC)(c5ccccc5)C(F)(F)F)CC4)nc3)c12.
What is the InChIKey of 3,3,3-trifluoro-2-methoxy-1-[4-[5-[3-(methyliminomethyl)-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylpropan-1-one?
The InChIKey is CRUNNRDEOSNLKO-ODQASSKESA-N. The full InChI is InChI=1S/C32H31F3N8O2/c1-36-16-24-18-39-43-21-23(25-19-38-40(2)20-25)15-27(29(24)43)22-9-10-28(37-17-22)41-11-13-42(14-12-41)30(44)31(45-3,32(33,34)35)26-7-5-4-6-8-26/h4-10,15-21H,11-14H2,1-3H3/b36-16+.
What are the key properties of 3,3,3-trifluoro-2-methoxy-1-[4-[5-[3-(methyliminomethyl)-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylpropan-1-one?
3,3,3-trifluoro-2-methoxy-1-[4-[5-[3-(methyliminomethyl)-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylpropan-1-one has a molecular weight of 616.65 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methoxy-1-[4-[5-[3-(methyliminomethyl)-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 138608104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).