4-[6-[4-[3-(3-fluoro-5-methoxyphenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

C31H25FN8O2 — CID 153218497

IUPAC4-[6-[4-[3-(3-fluoro-5-methoxyphenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1cc(F)cc(C#CC(=O)N2CCN(c3ccc(-c4cc(-c5cnn(C)c5)cn5ncc(C#N)c45)cn3)CC2)c1
InChIInChI=1S/C31H25FN8O2/c1-37-19-25(18-35-37)23-13-28(31-24(15-33)17-36-40(31)20-23)22-4-5-29(34-16-22)38-7-9-39(10-8-38)30(41)6-3-21-11-26(32)14-27(12-21)42-2/h4-5,11-14,16-20H,7-10H2,1-2H3
InChIKeyWNEKQTZJGRIBTI-UHFFFAOYSA-N
MW560.59 g/mol
LogP3.52
Rot. Bonds4

About 4-[6-[4-[3-(3-fluoro-5-methoxyphenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[4-[3-(3-fluoro-5-methoxyphenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 153218497) has the molecular formula C31H25FN8O2 and a molecular weight of 560.59 g/mol. Its IUPAC name is 4-[6-[4-[3-(3-fluoro-5-methoxyphenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[6-[4-[3-(3-fluoro-5-methoxyphenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID153218497
Molecular FormulaC31H25FN8O2
Molecular Weight560.59 g/mol
Exact Mass560.21
IUPAC Name4-[6-[4-[3-(3-fluoro-5-methoxyphenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1cc(F)cc(C#CC(=O)N2CCN(c3ccc(-c4cc(-c5cnn(C)c5)cn5ncc(C#N)c45)cn3)CC2)c1
InChIInChI=1S/C31H25FN8O2/c1-37-19-25(18-35-37)23-13-28(31-24(15-33)17-36-40(31)20-23)22-4-5-29(34-16-22)38-7-9-39(10-8-38)30(41)6-3-21-11-26(32)14-27(12-21)42-2/h4-5,11-14,16-20H,7-10H2,1-2H3
InChIKeyWNEKQTZJGRIBTI-UHFFFAOYSA-N
XLogP3.52
TPSA104.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.59
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[3-(3-fluoro-5-methoxyphenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-[6-[4-[3-(3-fluoro-5-methoxyphenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 153218497) is 4-[6-[4-[3-(3-fluoro-5-methoxyphenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[6-[4-[3-(3-fluoro-5-methoxyphenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-[6-[4-[3-(3-fluoro-5-methoxyphenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1cc(F)cc(C#CC(=O)N2CCN(c3ccc(-c4cc(-c5cnn(C)c5)cn5ncc(C#N)c45)cn3)CC2)c1.
What is the InChIKey of 4-[6-[4-[3-(3-fluoro-5-methoxyphenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is WNEKQTZJGRIBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN8O2/c1-37-19-25(18-35-37)23-13-28(31-24(15-33)17-36-40(31)20-23)22-4-5-29(34-16-22)38-7-9-39(10-8-38)30(41)6-3-21-11-26(32)14-27(12-21)42-2/h4-5,11-14,16-20H,7-10H2,1-2H3.
What are the key properties of 4-[6-[4-[3-(3-fluoro-5-methoxyphenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-[6-[4-[3-(3-fluoro-5-methoxyphenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 560.59 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[3-(3-fluoro-5-methoxyphenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 153218497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).