4-(3,5-difluorophenyl)-2,6-bis[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4H-pyridine-3-carboxylic acid;dihydrochloride

C23H33Cl2F2N3O4 — CID 175004400

IUPAC4-(3,5-difluorophenyl)-2,6-bis[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4H-pyridine-3-carboxylic acid;dihydrochloride
SMILESCOC(=O)C1=C(CCN(C)C)N(C)C(CCN(C)C)=C(C(=O)O)C1c1cc(F)cc(F)c1.Cl.Cl
InChIInChI=1S/C23H31F2N3O4.2ClH/c1-26(2)9-7-17-20(22(29)30)19(14-11-15(24)13-16(25)12-14)21(23(31)32-6)18(28(17)5)8-10-27(3)4;;/h11-13,19H,7-10H2,1-6H3,(H,29,30);2*1H
InChIKeyKTFLSQUZHVSUQK-UHFFFAOYSA-N
MW524.44 g/mol
LogP3.51
Rot. Bonds9

About 4-(3,5-difluorophenyl)-2,6-bis[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4H-pyridine-3-carboxylic acid;dihydrochloride

4-(3,5-difluorophenyl)-2,6-bis[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4H-pyridine-3-carboxylic acid;dihydrochloride (PubChem CID 175004400) has the molecular formula C23H33Cl2F2N3O4 and a molecular weight of 524.44 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-2,6-bis[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4H-pyridine-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-2,6-bis[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4H-pyridine-3-carboxylic acid;dihydrochloride
PubChem CID175004400
Molecular FormulaC23H33Cl2F2N3O4
Molecular Weight524.44 g/mol
Exact Mass523.18
IUPAC Name4-(3,5-difluorophenyl)-2,6-bis[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4H-pyridine-3-carboxylic acid;dihydrochloride
SMILESCOC(=O)C1=C(CCN(C)C)N(C)C(CCN(C)C)=C(C(=O)O)C1c1cc(F)cc(F)c1.Cl.Cl
InChIInChI=1S/C23H31F2N3O4.2ClH/c1-26(2)9-7-17-20(22(29)30)19(14-11-15(24)13-16(25)12-14)21(23(31)32-6)18(28(17)5)8-10-27(3)4;;/h11-13,19H,7-10H2,1-6H3,(H,29,30);2*1H
InChIKeyKTFLSQUZHVSUQK-UHFFFAOYSA-N
XLogP3.51
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-2,6-bis[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4H-pyridine-3-carboxylic acid;dihydrochloride?
The IUPAC name of 4-(3,5-difluorophenyl)-2,6-bis[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4H-pyridine-3-carboxylic acid;dihydrochloride (CID 175004400) is 4-(3,5-difluorophenyl)-2,6-bis[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4H-pyridine-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for 4-(3,5-difluorophenyl)-2,6-bis[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4H-pyridine-3-carboxylic acid;dihydrochloride?
The canonical SMILES for 4-(3,5-difluorophenyl)-2,6-bis[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4H-pyridine-3-carboxylic acid;dihydrochloride is COC(=O)C1=C(CCN(C)C)N(C)C(CCN(C)C)=C(C(=O)O)C1c1cc(F)cc(F)c1.Cl.Cl.
What is the InChIKey of 4-(3,5-difluorophenyl)-2,6-bis[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4H-pyridine-3-carboxylic acid;dihydrochloride?
The InChIKey is KTFLSQUZHVSUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N3O4.2ClH/c1-26(2)9-7-17-20(22(29)30)19(14-11-15(24)13-16(25)12-14)21(23(31)32-6)18(28(17)5)8-10-27(3)4;;/h11-13,19H,7-10H2,1-6H3,(H,29,30);2*1H.
What are the key properties of 4-(3,5-difluorophenyl)-2,6-bis[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4H-pyridine-3-carboxylic acid;dihydrochloride?
4-(3,5-difluorophenyl)-2,6-bis[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4H-pyridine-3-carboxylic acid;dihydrochloride has a molecular weight of 524.44 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-2,6-bis[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4H-pyridine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 175004400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).