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

C22H22Cl2FN5O2 — CID 91370323

IUPAC1-[2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one
SMILESNc1ncc(-c2cnn(CCN3CCCC3=O)c2)cc1OCCc1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H22Cl2FN5O2/c23-17-3-4-18(25)21(24)16(17)5-9-32-19-10-14(11-27-22(19)26)15-12-28-30(13-15)8-7-29-6-1-2-20(29)31/h3-4,10-13H,1-2,5-9H2,(H2,26,27)
InChIKeyXKKPXLMFQTZMGU-UHFFFAOYSA-N
MW478.36 g/mol
LogP4.22
Rot. Bonds8

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

1-[2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one (PubChem CID 91370323) has the molecular formula C22H22Cl2FN5O2 and a molecular weight of 478.36 g/mol. Its IUPAC name is 1-[2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one
PubChem CID91370323
Molecular FormulaC22H22Cl2FN5O2
Molecular Weight478.36 g/mol
Exact Mass477.11
IUPAC Name1-[2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one
SMILESNc1ncc(-c2cnn(CCN3CCCC3=O)c2)cc1OCCc1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H22Cl2FN5O2/c23-17-3-4-18(25)21(24)16(17)5-9-32-19-10-14(11-27-22(19)26)15-12-28-30(13-15)8-7-29-6-1-2-20(29)31/h3-4,10-13H,1-2,5-9H2,(H2,26,27)
InChIKeyXKKPXLMFQTZMGU-UHFFFAOYSA-N
XLogP4.22
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.36
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one (CID 91370323) is 1-[2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one is Nc1ncc(-c2cnn(CCN3CCCC3=O)c2)cc1OCCc1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 1-[2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one?
The InChIKey is XKKPXLMFQTZMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN5O2/c23-17-3-4-18(25)21(24)16(17)5-9-32-19-10-14(11-27-22(19)26)15-12-28-30(13-15)8-7-29-6-1-2-20(29)31/h3-4,10-13H,1-2,5-9H2,(H2,26,27).
What are the key properties of 1-[2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one?
1-[2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one has a molecular weight of 478.36 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 91370323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).