4-[6-[4-[3-(3-chloro-5-fluorophenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile

C28H22ClFN6O2 — CID 164737535

IUPAC4-[6-[4-[3-(3-chloro-5-fluorophenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCCOc1cc(-c2ccc(N3CCN(C(=O)C#Cc4cc(F)cc(Cl)c4)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C28H22ClFN6O2/c1-2-38-24-14-25(28-21(15-31)17-33-36(28)18-24)20-4-5-26(32-16-20)34-7-9-35(10-8-34)27(37)6-3-19-11-22(29)13-23(30)12-19/h4-5,11-14,16-18H,2,7-10H2,1H3
InChIKeyUQFBNSOLHFCHHZ-UHFFFAOYSA-N
MW528.98 g/mol
LogP4.16
Rot. Bonds4

About 4-[6-[4-[3-(3-chloro-5-fluorophenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[4-[3-(3-chloro-5-fluorophenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 164737535) has the molecular formula C28H22ClFN6O2 and a molecular weight of 528.98 g/mol. Its IUPAC name is 4-[6-[4-[3-(3-chloro-5-fluorophenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[6-[4-[3-(3-chloro-5-fluorophenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID164737535
Molecular FormulaC28H22ClFN6O2
Molecular Weight528.98 g/mol
Exact Mass528.15
IUPAC Name4-[6-[4-[3-(3-chloro-5-fluorophenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCCOc1cc(-c2ccc(N3CCN(C(=O)C#Cc4cc(F)cc(Cl)c4)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C28H22ClFN6O2/c1-2-38-24-14-25(28-21(15-31)17-33-36(28)18-24)20-4-5-26(32-16-20)34-7-9-35(10-8-34)27(37)6-3-19-11-22(29)13-23(30)12-19/h4-5,11-14,16-18H,2,7-10H2,1H3
InChIKeyUQFBNSOLHFCHHZ-UHFFFAOYSA-N
XLogP4.16
TPSA86.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.98
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[6-[4-[3-(3-chloro-5-fluorophenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[3-(3-chloro-5-fluorophenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-[6-[4-[3-(3-chloro-5-fluorophenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile (CID 164737535) is 4-[6-[4-[3-(3-chloro-5-fluorophenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[6-[4-[3-(3-chloro-5-fluorophenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-[6-[4-[3-(3-chloro-5-fluorophenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile is CCOc1cc(-c2ccc(N3CCN(C(=O)C#Cc4cc(F)cc(Cl)c4)CC3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of 4-[6-[4-[3-(3-chloro-5-fluorophenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is UQFBNSOLHFCHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN6O2/c1-2-38-24-14-25(28-21(15-31)17-33-36(28)18-24)20-4-5-26(32-16-20)34-7-9-35(10-8-34)27(37)6-3-19-11-22(29)13-23(30)12-19/h4-5,11-14,16-18H,2,7-10H2,1H3.
What are the key properties of 4-[6-[4-[3-(3-chloro-5-fluorophenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?
4-[6-[4-[3-(3-chloro-5-fluorophenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 528.98 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[3-(3-chloro-5-fluorophenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 164737535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).