[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate

C22H19Cl2FN4O3 — CID 16603482

IUPAC[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESCC(OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C22H19Cl2FN4O3/c1-12(21(30)27-20-17(24)10-13(23)11-26-20)32-22(31)19-16-4-2-3-5-18(16)29(28-19)15-8-6-14(25)7-9-15/h6-12H,2-5H2,1H3,(H,26,27,30)
InChIKeyFMEZCKJDGYHCSQ-UHFFFAOYSA-N
MW477.32 g/mol
LogP4.78
Rot. Bonds5

About [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate (PubChem CID 16603482) has the molecular formula C22H19Cl2FN4O3 and a molecular weight of 477.32 g/mol. Its IUPAC name is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate.

Molecular Properties

Compound Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
PubChem CID16603482
Molecular FormulaC22H19Cl2FN4O3
Molecular Weight477.32 g/mol
Exact Mass476.08
IUPAC Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESCC(OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C22H19Cl2FN4O3/c1-12(21(30)27-20-17(24)10-13(23)11-26-20)32-22(31)19-16-4-2-3-5-18(16)29(28-19)15-8-6-14(25)7-9-15/h6-12H,2-5H2,1H3,(H,26,27,30)
InChIKeyFMEZCKJDGYHCSQ-UHFFFAOYSA-N
XLogP4.78
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.32
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate 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 [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate (CID 16603482) is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate.
What is the SMILES notation for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The canonical SMILES for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate is CC(OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The InChIKey is FMEZCKJDGYHCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN4O3/c1-12(21(30)27-20-17(24)10-13(23)11-26-20)32-22(31)19-16-4-2-3-5-18(16)29(28-19)15-8-6-14(25)7-9-15/h6-12H,2-5H2,1H3,(H,26,27,30).
What are the key properties of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate has a molecular weight of 477.32 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate is sourced from PubChem (CID 16603482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).