[4-[6-amino-5-[1-(3,6-dichloro-2-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone

C26H27Cl2FN4O2 — CID 58688121

IUPAC[4-[6-amino-5-[1-(3,6-dichloro-2-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
SMILESCC(Oc1cc(-c2ccc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc2)cnc1N)c1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C26H27Cl2FN4O2/c1-14-12-33(13-15(2)32-14)26(34)18-6-4-17(5-7-18)19-10-22(25(30)31-11-19)35-16(3)23-20(27)8-9-21(28)24(23)29/h4-11,14-16,32H,12-13H2,1-3H3,(H2,30,31)/t14-,15+,16?
InChIKeyAUUODHBTVGDYCF-XYPWUTKMSA-N
MW517.43 g/mol
LogP5.74
Rot. Bonds5

About [4-[6-amino-5-[1-(3,6-dichloro-2-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone

[4-[6-amino-5-[1-(3,6-dichloro-2-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 58688121) has the molecular formula C26H27Cl2FN4O2 and a molecular weight of 517.43 g/mol. Its IUPAC name is [4-[6-amino-5-[1-(3,6-dichloro-2-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[6-amino-5-[1-(3,6-dichloro-2-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID58688121
Molecular FormulaC26H27Cl2FN4O2
Molecular Weight517.43 g/mol
Exact Mass516.15
IUPAC Name[4-[6-amino-5-[1-(3,6-dichloro-2-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
SMILESCC(Oc1cc(-c2ccc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc2)cnc1N)c1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C26H27Cl2FN4O2/c1-14-12-33(13-15(2)32-14)26(34)18-6-4-17(5-7-18)19-10-22(25(30)31-11-19)35-16(3)23-20(27)8-9-21(28)24(23)29/h4-11,14-16,32H,12-13H2,1-3H3,(H2,30,31)/t14-,15+,16?
InChIKeyAUUODHBTVGDYCF-XYPWUTKMSA-N
XLogP5.74
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.43
LogP ≤ 55.74
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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Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[1-(3,6-dichloro-2-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [4-[6-amino-5-[1-(3,6-dichloro-2-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone (CID 58688121) is [4-[6-amino-5-[1-(3,6-dichloro-2-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-[6-amino-5-[1-(3,6-dichloro-2-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [4-[6-amino-5-[1-(3,6-dichloro-2-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone is CC(Oc1cc(-c2ccc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc2)cnc1N)c1c(Cl)ccc(Cl)c1F.
What is the InChIKey of [4-[6-amino-5-[1-(3,6-dichloro-2-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is AUUODHBTVGDYCF-XYPWUTKMSA-N. The full InChI is InChI=1S/C26H27Cl2FN4O2/c1-14-12-33(13-15(2)32-14)26(34)18-6-4-17(5-7-18)19-10-22(25(30)31-11-19)35-16(3)23-20(27)8-9-21(28)24(23)29/h4-11,14-16,32H,12-13H2,1-3H3,(H2,30,31)/t14-,15+,16?.
What are the key properties of [4-[6-amino-5-[1-(3,6-dichloro-2-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?
[4-[6-amino-5-[1-(3,6-dichloro-2-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 517.43 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[1-(3,6-dichloro-2-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 58688121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).