4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

C25H27Cl2FN4O2 — CID 11699058

IUPAC4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
SMILESC[C@@H](Oc1cc(-c2ccc(C(=O)N(C)CCN(C)C)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H27Cl2FN4O2/c1-15(22-19(26)9-10-20(28)23(22)27)34-21-13-18(14-30-24(21)29)16-5-7-17(8-6-16)25(33)32(4)12-11-31(2)3/h5-10,13-15H,11-12H2,1-4H3,(H2,29,30)/t15-/m1/s1
InChIKeySMXJWWPPUKVIIS-OAHLLOKOSA-N
MW505.42 g/mol
LogP5.55
Rot. Bonds8

About 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide (PubChem CID 11699058) has the molecular formula C25H27Cl2FN4O2 and a molecular weight of 505.42 g/mol. Its IUPAC name is 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
PubChem CID11699058
Molecular FormulaC25H27Cl2FN4O2
Molecular Weight505.42 g/mol
Exact Mass504.15
IUPAC Name4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
SMILESC[C@@H](Oc1cc(-c2ccc(C(=O)N(C)CCN(C)C)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H27Cl2FN4O2/c1-15(22-19(26)9-10-20(28)23(22)27)34-21-13-18(14-30-24(21)29)16-5-7-17(8-6-16)25(33)32(4)12-11-31(2)3/h5-10,13-15H,11-12H2,1-4H3,(H2,29,30)/t15-/m1/s1
InChIKeySMXJWWPPUKVIIS-OAHLLOKOSA-N
XLogP5.55
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.42
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?
The IUPAC name of 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide (CID 11699058) is 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide.
What is the SMILES notation for 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?
The canonical SMILES for 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide is C[C@@H](Oc1cc(-c2ccc(C(=O)N(C)CCN(C)C)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?
The InChIKey is SMXJWWPPUKVIIS-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H27Cl2FN4O2/c1-15(22-19(26)9-10-20(28)23(22)27)34-21-13-18(14-30-24(21)29)16-5-7-17(8-6-16)25(33)32(4)12-11-31(2)3/h5-10,13-15H,11-12H2,1-4H3,(H2,29,30)/t15-/m1/s1.
What are the key properties of 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?
4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide has a molecular weight of 505.42 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide is sourced from PubChem (CID 11699058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).