2-amino-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-2-methylpropan-1-one

C23H22ClFN2O2 — CID 70227169

IUPAC2-amino-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-2-methylpropan-1-one
SMILESCOc1ccc(Cc2ccc(C(=O)C(C)(C)N)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C23H22ClFN2O2/c1-23(2,26)22(28)18-9-7-14(13-27-18)11-16-8-10-19(29-3)20(21(16)25)15-5-4-6-17(24)12-15/h4-10,12-13H,11,26H2,1-3H3
InChIKeyONBVQAXKKKYVTB-UHFFFAOYSA-N
MW412.89 g/mol
LogP5.06
Rot. Bonds6

About 2-amino-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-2-methylpropan-1-one

2-amino-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-2-methylpropan-1-one (PubChem CID 70227169) has the molecular formula C23H22ClFN2O2 and a molecular weight of 412.89 g/mol. Its IUPAC name is 2-amino-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-amino-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-2-methylpropan-1-one
PubChem CID70227169
Molecular FormulaC23H22ClFN2O2
Molecular Weight412.89 g/mol
Exact Mass412.14
IUPAC Name2-amino-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-2-methylpropan-1-one
SMILESCOc1ccc(Cc2ccc(C(=O)C(C)(C)N)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C23H22ClFN2O2/c1-23(2,26)22(28)18-9-7-14(13-27-18)11-16-8-10-19(29-3)20(21(16)25)15-5-4-6-17(24)12-15/h4-10,12-13H,11,26H2,1-3H3
InChIKeyONBVQAXKKKYVTB-UHFFFAOYSA-N
XLogP5.06
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.89
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-2-methylpropan-1-one?
The IUPAC name of 2-amino-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-2-methylpropan-1-one (CID 70227169) is 2-amino-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-2-methylpropan-1-one.
What is the SMILES notation for 2-amino-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-2-methylpropan-1-one?
The canonical SMILES for 2-amino-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-2-methylpropan-1-one is COc1ccc(Cc2ccc(C(=O)C(C)(C)N)nc2)c(F)c1-c1cccc(Cl)c1.
What is the InChIKey of 2-amino-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-2-methylpropan-1-one?
The InChIKey is ONBVQAXKKKYVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O2/c1-23(2,26)22(28)18-9-7-14(13-27-18)11-16-8-10-19(29-3)20(21(16)25)15-5-4-6-17(24)12-15/h4-10,12-13H,11,26H2,1-3H3.
What are the key properties of 2-amino-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-2-methylpropan-1-one?
2-amino-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-2-methylpropan-1-one has a molecular weight of 412.89 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-2-methylpropan-1-one is sourced from PubChem (CID 70227169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).