2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-piperazin-1-ylpropan-1-one

C24H27Cl2FN6O2 — CID 58659173

IUPAC2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-piperazin-1-ylpropan-1-one
SMILESCC(Oc1cc(-c2cnn(C(C)(C)C(=O)N3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H27Cl2FN6O2/c1-14(20-17(25)4-5-18(27)21(20)26)35-19-10-15(11-30-22(19)28)16-12-31-33(13-16)24(2,3)23(34)32-8-6-29-7-9-32/h4-5,10-14,29H,6-9H2,1-3H3,(H2,28,30)
InChIKeyXNJZEFNRYHRPAB-UHFFFAOYSA-N
MW521.42 g/mol
LogP4.28
Rot. Bonds6

About 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-piperazin-1-ylpropan-1-one

2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-piperazin-1-ylpropan-1-one (PubChem CID 58659173) has the molecular formula C24H27Cl2FN6O2 and a molecular weight of 521.42 g/mol. Its IUPAC name is 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-piperazin-1-ylpropan-1-one
PubChem CID58659173
Molecular FormulaC24H27Cl2FN6O2
Molecular Weight521.42 g/mol
Exact Mass520.16
IUPAC Name2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-piperazin-1-ylpropan-1-one
SMILESCC(Oc1cc(-c2cnn(C(C)(C)C(=O)N3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H27Cl2FN6O2/c1-14(20-17(25)4-5-18(27)21(20)26)35-19-10-15(11-30-22(19)28)16-12-31-33(13-16)24(2,3)23(34)32-8-6-29-7-9-32/h4-5,10-14,29H,6-9H2,1-3H3,(H2,28,30)
InChIKeyXNJZEFNRYHRPAB-UHFFFAOYSA-N
XLogP4.28
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.42
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-piperazin-1-ylpropan-1-one 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 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-piperazin-1-ylpropan-1-one (CID 58659173) is 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-piperazin-1-ylpropan-1-one is CC(Oc1cc(-c2cnn(C(C)(C)C(=O)N3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-piperazin-1-ylpropan-1-one?
The InChIKey is XNJZEFNRYHRPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2FN6O2/c1-14(20-17(25)4-5-18(27)21(20)26)35-19-10-15(11-30-22(19)28)16-12-31-33(13-16)24(2,3)23(34)32-8-6-29-7-9-32/h4-5,10-14,29H,6-9H2,1-3H3,(H2,28,30).
What are the key properties of 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-piperazin-1-ylpropan-1-one?
2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-piperazin-1-ylpropan-1-one has a molecular weight of 521.42 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 58659173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).