[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone

C24H23Cl2FN4O2 — CID 91589682

IUPAC[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)cc1OCCc1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H23Cl2FN4O2/c25-19-5-6-20(27)22(26)18(19)7-12-33-21-13-17(14-30-23(21)28)15-1-3-16(4-2-15)24(32)31-10-8-29-9-11-31/h1-6,13-14,29H,7-12H2,(H2,28,30)
InChIKeyPHWHDMGQXBAWGV-UHFFFAOYSA-N
MW489.38 g/mol
LogP4.44
Rot. Bonds6

About [4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone

[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone (PubChem CID 91589682) has the molecular formula C24H23Cl2FN4O2 and a molecular weight of 489.38 g/mol. Its IUPAC name is [4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
PubChem CID91589682
Molecular FormulaC24H23Cl2FN4O2
Molecular Weight489.38 g/mol
Exact Mass488.12
IUPAC Name[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)cc1OCCc1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H23Cl2FN4O2/c25-19-5-6-20(27)22(26)18(19)7-12-33-21-13-17(14-30-23(21)28)15-1-3-16(4-2-15)24(32)31-10-8-29-9-11-31/h1-6,13-14,29H,7-12H2,(H2,28,30)
InChIKeyPHWHDMGQXBAWGV-UHFFFAOYSA-N
XLogP4.44
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.38
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 91263211
[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
CID 91190447
4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]piperidin-4-ol
CID 91405872
2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-1-(3-aminopyrrolidin-1-yl)ethanone
CID 91247830
[4-[6-amino-5-[2-(2-chloro-6-fluoro-3-methylphenyl)ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 90727140
[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
CID 58886024
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-pyrrolidin-1-ylmethanone
CID 21110887
3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyridin-2-amine
CID 90961480
N-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-N-[4-(morpholine-4-carbonyl)phenyl]formamide
CID 87223068
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 58886040
[4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 10004959
3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,3-dimethyl-1,2-dihydroindol-5-yl)pyridin-2-amine
CID 90205558

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone (CID 91589682) is [4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone is Nc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)cc1OCCc1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
The InChIKey is PHWHDMGQXBAWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2FN4O2/c25-19-5-6-20(27)22(26)18(19)7-12-33-21-13-17(14-30-23(21)28)15-1-3-16(4-2-15)24(32)31-10-8-29-9-11-31/h1-6,13-14,29H,7-12H2,(H2,28,30).
What are the key properties of [4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 489.38 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 91589682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).