4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(4-methyl-2-pyridinyl)benzamide

C26H21Cl2FN4O2 — CID 58885756

IUPAC4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(4-methyl-2-pyridinyl)benzamide
SMILESCc1ccnc(NC(=O)c2ccc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cc2)c1
InChIInChI=1S/C26H21Cl2FN4O2/c1-14-9-10-31-22(11-14)33-26(34)17-5-3-16(4-6-17)18-12-21(25(30)32-13-18)35-15(2)23-19(27)7-8-20(29)24(23)28/h3-13,15H,1-2H3,(H2,30,32)(H,31,33,34)
InChIKeyLRDVPFKMKWRMQA-UHFFFAOYSA-N
MW511.38 g/mol
LogP6.87
Rot. Bonds6

About 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(4-methyl-2-pyridinyl)benzamide

4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(4-methyl-2-pyridinyl)benzamide (PubChem CID 58885756) has the molecular formula C26H21Cl2FN4O2 and a molecular weight of 511.38 g/mol. Its IUPAC name is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(4-methyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(4-methyl-2-pyridinyl)benzamide
PubChem CID58885756
Molecular FormulaC26H21Cl2FN4O2
Molecular Weight511.38 g/mol
Exact Mass510.10
IUPAC Name4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(4-methyl-2-pyridinyl)benzamide
SMILESCc1ccnc(NC(=O)c2ccc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cc2)c1
InChIInChI=1S/C26H21Cl2FN4O2/c1-14-9-10-31-22(11-14)33-26(34)17-5-3-16(4-6-17)18-12-21(25(30)32-13-18)35-15(2)23-19(27)7-8-20(29)24(23)28/h3-13,15H,1-2H3,(H2,30,32)(H,31,33,34)
InChIKeyLRDVPFKMKWRMQA-UHFFFAOYSA-N
XLogP6.87
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.38
LogP ≤ 56.87
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-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(4-methyl-2-pyridinyl)benzamide?
The IUPAC name of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(4-methyl-2-pyridinyl)benzamide (CID 58885756) is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(4-methyl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(4-methyl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(4-methyl-2-pyridinyl)benzamide is Cc1ccnc(NC(=O)c2ccc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cc2)c1.
What is the InChIKey of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(4-methyl-2-pyridinyl)benzamide?
The InChIKey is LRDVPFKMKWRMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2FN4O2/c1-14-9-10-31-22(11-14)33-26(34)17-5-3-16(4-6-17)18-12-21(25(30)32-13-18)35-15(2)23-19(27)7-8-20(29)24(23)28/h3-13,15H,1-2H3,(H2,30,32)(H,31,33,34).
What are the key properties of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(4-methyl-2-pyridinyl)benzamide?
4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 511.38 g/mol, XLogP of 6.87, 6 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-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 58885756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).