3-[6-amino-5-(4-chloro-3-fluorophenyl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide

C22H22ClFN4O — CID 25107400

IUPAC3-[6-amino-5-(4-chloro-3-fluorophenyl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1cccc(-c2cnc(N)c(-c3ccc(Cl)c(F)c3)c2)c1
InChIInChI=1S/C22H22ClFN4O/c1-28(2)9-8-26-22(29)16-5-3-4-14(10-16)17-11-18(21(25)27-13-17)15-6-7-19(23)20(24)12-15/h3-7,10-13H,8-9H2,1-2H3,(H2,25,27)(H,26,29)
InChIKeyAXSSQVATXYHRFH-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.08
Rot. Bonds6

About 3-[6-amino-5-(4-chloro-3-fluorophenyl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide

3-[6-amino-5-(4-chloro-3-fluorophenyl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 25107400) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is 3-[6-amino-5-(4-chloro-3-fluorophenyl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[6-amino-5-(4-chloro-3-fluorophenyl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID25107400
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name3-[6-amino-5-(4-chloro-3-fluorophenyl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1cccc(-c2cnc(N)c(-c3ccc(Cl)c(F)c3)c2)c1
InChIInChI=1S/C22H22ClFN4O/c1-28(2)9-8-26-22(29)16-5-3-4-14(10-16)17-11-18(21(25)27-13-17)15-6-7-19(23)20(24)12-15/h3-7,10-13H,8-9H2,1-2H3,(H2,25,27)(H,26,29)
InChIKeyAXSSQVATXYHRFH-UHFFFAOYSA-N
XLogP4.08
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-(4-chloro-3-fluorophenyl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 3-[6-amino-5-(4-chloro-3-fluorophenyl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide (CID 25107400) is 3-[6-amino-5-(4-chloro-3-fluorophenyl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 3-[6-amino-5-(4-chloro-3-fluorophenyl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 3-[6-amino-5-(4-chloro-3-fluorophenyl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCNC(=O)c1cccc(-c2cnc(N)c(-c3ccc(Cl)c(F)c3)c2)c1.
What is the InChIKey of 3-[6-amino-5-(4-chloro-3-fluorophenyl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is AXSSQVATXYHRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c1-28(2)9-8-26-22(29)16-5-3-4-14(10-16)17-11-18(21(25)27-13-17)15-6-7-19(23)20(24)12-15/h3-7,10-13H,8-9H2,1-2H3,(H2,25,27)(H,26,29).
What are the key properties of 3-[6-amino-5-(4-chloro-3-fluorophenyl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide?
3-[6-amino-5-(4-chloro-3-fluorophenyl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 412.90 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-(4-chloro-3-fluorophenyl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 25107400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).