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

C26H27Cl2FN4O2 — CID 142774256

IUPAC4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCC(Oc1cc(-c2ccc(C(N)=O)c(CCN3CCCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H27Cl2FN4O2/c1-15(23-20(27)6-7-21(29)24(23)28)35-22-13-18(14-32-25(22)30)16-4-5-19(26(31)34)17(12-16)8-11-33-9-2-3-10-33/h4-7,12-15H,2-3,8-11H2,1H3,(H2,30,32)(H2,31,34)
InChIKeyISIVIVIAJNLWTA-UHFFFAOYSA-N
MW517.43 g/mol
LogP5.65
Rot. Bonds8

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

4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 142774256) has the molecular formula C26H27Cl2FN4O2 and a molecular weight of 517.43 g/mol. Its IUPAC name is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID142774256
Molecular FormulaC26H27Cl2FN4O2
Molecular Weight517.43 g/mol
Exact Mass516.15
IUPAC Name4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCC(Oc1cc(-c2ccc(C(N)=O)c(CCN3CCCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H27Cl2FN4O2/c1-15(23-20(27)6-7-21(29)24(23)28)35-22-13-18(14-32-25(22)30)16-4-5-19(26(31)34)17(12-16)8-11-33-9-2-3-10-33/h4-7,12-15H,2-3,8-11H2,1H3,(H2,30,32)(H2,31,34)
InChIKeyISIVIVIAJNLWTA-UHFFFAOYSA-N
XLogP5.65
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.43
LogP ≤ 55.65
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]-2-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(2-pyrrolidin-1-ylethyl)benzamide (CID 142774256) is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(2-pyrrolidin-1-ylethyl)benzamide is CC(Oc1cc(-c2ccc(C(N)=O)c(CCN3CCCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is ISIVIVIAJNLWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2FN4O2/c1-15(23-20(27)6-7-21(29)24(23)28)35-22-13-18(14-32-25(22)30)16-4-5-19(26(31)34)17(12-16)8-11-33-9-2-3-10-33/h4-7,12-15H,2-3,8-11H2,1H3,(H2,30,32)(H2,31,34).
What are the key properties of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(2-pyrrolidin-1-ylethyl)benzamide?
4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 517.43 g/mol, XLogP of 5.65, 8 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]-2-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 142774256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).