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

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

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Related Compounds

6-chloro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]-1H-quinolin-4-one
CID 67617354
HIF-1 inhibitor-1
CID 139600307
6-chloro-7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]-1H-quinolin-4-one
CID 70692118
N-[4-[[2-(5-chloro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride
CID 155525357
[3-Chloro-5-(trifluoromethyl)-2-pyridinyl](4-methoxyphenyl)methanone
CID 1478938
7-[2-(3-Chloro-4-methoxyphenyl)ethylamino]quinoline-5,8-dione
CID 57329447
3-Chloro-5-cyclopropyl-N-[4-(4-fluoro-2-methoxy-phenyl)-pyridin-3-yl]-N-methyl-benzamide
CID 70663597
US11014963, Example 215
CID 137365717
US11014963, Example 214
CID 137365734
US11014963, Example 120
CID 137365748
6-chloro-3-[(E)-2-pyridin-2-ylethenyl]chromen-4-one
CID 76313807
(4-Fluoro-3-methoxyphenyl)-[5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]methanone
CID 134136241

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).