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

C26H29Cl2FN4O2 — CID 11685009

IUPAC4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylbenzamide
SMILESC[C@@H](Oc1cc(-c2ccc(C(=O)N(C)CCCN(C)C)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H29Cl2FN4O2/c1-16(23-20(27)10-11-21(29)24(23)28)35-22-14-19(15-31-25(22)30)17-6-8-18(9-7-17)26(34)33(4)13-5-12-32(2)3/h6-11,14-16H,5,12-13H2,1-4H3,(H2,30,31)/t16-/m1/s1
InChIKeyWYJKALUXFMBCHQ-MRXNPFEDSA-N
MW519.45 g/mol
LogP5.94
Rot. Bonds9

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

4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylbenzamide (PubChem CID 11685009) has the molecular formula C26H29Cl2FN4O2 and a molecular weight of 519.45 g/mol. Its IUPAC name is 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylbenzamide
PubChem CID11685009
Molecular FormulaC26H29Cl2FN4O2
Molecular Weight519.45 g/mol
Exact Mass518.17
IUPAC Name4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylbenzamide
SMILESC[C@@H](Oc1cc(-c2ccc(C(=O)N(C)CCCN(C)C)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H29Cl2FN4O2/c1-16(23-20(27)10-11-21(29)24(23)28)35-22-14-19(15-31-25(22)30)17-6-8-18(9-7-17)26(34)33(4)13-5-12-32(2)3/h6-11,14-16H,5,12-13H2,1-4H3,(H2,30,31)/t16-/m1/s1
InChIKeyWYJKALUXFMBCHQ-MRXNPFEDSA-N
XLogP5.94
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.45
LogP ≤ 55.94
H-Bond Donors ≤ 51
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-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylbenzamide?
The IUPAC name of 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylbenzamide (CID 11685009) is 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylbenzamide.
What is the SMILES notation for 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylbenzamide?
The canonical SMILES for 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylbenzamide is C[C@@H](Oc1cc(-c2ccc(C(=O)N(C)CCCN(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-[3-(dimethylamino)propyl]-N-methylbenzamide?
The InChIKey is WYJKALUXFMBCHQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H29Cl2FN4O2/c1-16(23-20(27)10-11-21(29)24(23)28)35-22-14-19(15-31-25(22)30)17-6-8-18(9-7-17)26(34)33(4)13-5-12-32(2)3/h6-11,14-16H,5,12-13H2,1-4H3,(H2,30,31)/t16-/m1/s1.
What are the key properties of 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylbenzamide?
4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylbenzamide has a molecular weight of 519.45 g/mol, XLogP of 5.94, 9 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-[3-(dimethylamino)propyl]-N-methylbenzamide is sourced from PubChem (CID 11685009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).