methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyridine-3-carboxylate;hydrochloride

C26H24Cl3F3N4O3 — CID 123607019

IUPACmethyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(-c2ccc(Cl)cc2Cl)nc1N1CCCC(Cc2ccc(C(=O)C(F)(F)F)c(N)n2)C1.Cl
InChIInChI=1S/C26H23Cl2F3N4O3.ClH/c1-38-25(37)19-8-9-21(17-6-4-15(27)12-20(17)28)34-24(19)35-10-2-3-14(13-35)11-16-5-7-18(23(32)33-16)22(36)26(29,30)31;/h4-9,12,14H,2-3,10-11,13H2,1H3,(H2,32,33);1H
InChIKeyKPULCVBNYQJQJX-UHFFFAOYSA-N
MW603.86 g/mol
LogP6.45
Rot. Bonds6

About methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyridine-3-carboxylate;hydrochloride

methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyridine-3-carboxylate;hydrochloride (PubChem CID 123607019) has the molecular formula C26H24Cl3F3N4O3 and a molecular weight of 603.86 g/mol. Its IUPAC name is methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyridine-3-carboxylate;hydrochloride
PubChem CID123607019
Molecular FormulaC26H24Cl3F3N4O3
Molecular Weight603.86 g/mol
Exact Mass602.09
IUPAC Namemethyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(-c2ccc(Cl)cc2Cl)nc1N1CCCC(Cc2ccc(C(=O)C(F)(F)F)c(N)n2)C1.Cl
InChIInChI=1S/C26H23Cl2F3N4O3.ClH/c1-38-25(37)19-8-9-21(17-6-4-15(27)12-20(17)28)34-24(19)35-10-2-3-14(13-35)11-16-5-7-18(23(32)33-16)22(36)26(29,30)31;/h4-9,12,14H,2-3,10-11,13H2,1H3,(H2,32,33);1H
InChIKeyKPULCVBNYQJQJX-UHFFFAOYSA-N
XLogP6.45
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.86
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyridine-3-carboxylate;hydrochloride with MolForge

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Related Compounds

1-[2-amino-6-[[1-[2-(1-cyclopropylpiperidin-4-yl)-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]methyl]-3-pyridinyl]propan-1-one
CID 58306018
[2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl] hydrogen carbonate
CID 67211871
6-[[1-[7-(2,4-dichlorophenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-3-yl]methyl]-3-nitropyridin-2-amine
CID 162111819
ethyl 4-[3-[(5-acetyl-4-amino-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 58170063
methyl 2-(3-carbamoylpiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 126806850
methyl 2-amino-6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carboxylate;1,1,1-trifluoropropan-2-one
CID 145476622
methyl 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(cyclopropylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzoate
CID 58830402
methyl 6-chloro-2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 167311278
methyl 6-chloro-2-piperidin-1-ylpyridine-3-carboxylate
CID 167159073
methyl 4-[3-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate
CID 79835282
methyl 5-amino-2-[3-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311881
6-chloro-2-[3-(methylaminomethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 55183258

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyridine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyridine-3-carboxylate;hydrochloride (CID 123607019) is methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyridine-3-carboxylate;hydrochloride is COC(=O)c1ccc(-c2ccc(Cl)cc2Cl)nc1N1CCCC(Cc2ccc(C(=O)C(F)(F)F)c(N)n2)C1.Cl.
What is the InChIKey of methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyridine-3-carboxylate;hydrochloride?
The InChIKey is KPULCVBNYQJQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2F3N4O3.ClH/c1-38-25(37)19-8-9-21(17-6-4-15(27)12-20(17)28)34-24(19)35-10-2-3-14(13-35)11-16-5-7-18(23(32)33-16)22(36)26(29,30)31;/h4-9,12,14H,2-3,10-11,13H2,1H3,(H2,32,33);1H.
What are the key properties of methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyridine-3-carboxylate;hydrochloride?
methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyridine-3-carboxylate;hydrochloride has a molecular weight of 603.86 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 123607019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).