4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]benzoic acid;4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide;methane;dihydrochloride;hydrofluoride

C39H38Cl4FN5O4 — CID 158121036

IUPAC4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]benzoic acid;4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide;methane;dihydrochloride;hydrofluoride
SMILESC.Cc1ccc(-c2ncc(Cl)cc2-c2ccc(C(=O)NCCO)cc2)cn1.Cc1ccc(-c2ncc(Cl)cc2-c2ccc(C(=O)O)cc2)cn1.Cl.Cl.F
InChIInChI=1S/C20H18ClN3O2.C18H13ClN2O2.CH4.2ClH.FH/c1-13-2-3-16(11-23-13)19-18(10-17(21)12-24-19)14-4-6-15(7-5-14)20(26)22-8-9-25;1-11-2-3-14(9-20-11)17-16(8-15(19)10-21-17)12-4-6-13(7-5-12)18(22)23;;;;/h2-7,10-12,25H,8-9H2,1H3,(H,22,26);2-10H,1H3,(H,22,23);1H4;3*1H
InChIKeyXMHRSEZJABLZEQ-UHFFFAOYSA-N
MW801.57 g/mol
LogP9.60
Rot. Bonds8

About 4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]benzoic acid;4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide;methane;dihydrochloride;hydrofluoride

4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]benzoic acid;4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide;methane;dihydrochloride;hydrofluoride (PubChem CID 158121036) has the molecular formula C39H38Cl4FN5O4 and a molecular weight of 801.57 g/mol. Its IUPAC name is 4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]benzoic acid;4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide;methane;dihydrochloride;hydrofluoride.

Molecular Properties

Compound Name4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]benzoic acid;4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide;methane;dihydrochloride;hydrofluoride
PubChem CID158121036
Molecular FormulaC39H38Cl4FN5O4
Molecular Weight801.57 g/mol
Exact Mass799.17
IUPAC Name4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]benzoic acid;4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide;methane;dihydrochloride;hydrofluoride
SMILESC.Cc1ccc(-c2ncc(Cl)cc2-c2ccc(C(=O)NCCO)cc2)cn1.Cc1ccc(-c2ncc(Cl)cc2-c2ccc(C(=O)O)cc2)cn1.Cl.Cl.F
InChIInChI=1S/C20H18ClN3O2.C18H13ClN2O2.CH4.2ClH.FH/c1-13-2-3-16(11-23-13)19-18(10-17(21)12-24-19)14-4-6-15(7-5-14)20(26)22-8-9-25;1-11-2-3-14(9-20-11)17-16(8-15(19)10-21-17)12-4-6-13(7-5-12)18(22)23;;;;/h2-7,10-12,25H,8-9H2,1H3,(H,22,26);2-10H,1H3,(H,22,23);1H4;3*1H
InChIKeyXMHRSEZJABLZEQ-UHFFFAOYSA-N
XLogP9.60
TPSA138.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.57
LogP ≤ 59.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]benzoic acid;4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide;methane;dihydrochloride;hydrofluoride with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-Chloro-4-(6-methyl-3-pyridinyl)-2-pyridinyl]methyl]isoindole-1,3-dione;[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanol;isoindole-1,3-dione
CID 157205483
[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-4-pyrazin-2-ylbenzamide;4-pyrazin-2-ylbenzoic acid
CID 159811738
[5-Chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanol;methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
CID 160392583
2-(Benzylamino)-4-(3-chloro-2-pyridinyl)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 160463418
4-(3-chloro-2-pyridinyl)benzoic acid;4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 160556973
4-(3-Chloro-2-pyridinyl)-2-(2-methoxyethylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 161083116
2,3-dichlorobenzoic acid;2,3-dichloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide;2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethanamine
CID 161183106
N,N'-Bis(pyridin-4-ylmethyl)ethanediamide-4-chlorobenzoic acid (1/2)
CID 168326670
N-[[4-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]methyl]-3,5-dichloropyridine-4-carboxamide
CID 11353803
N-[(1S)-2-hydroxy-1-phenylethyl]-4-pyridin-4-ylbenzamide;4-pyridin-4-ylbenzoic acid
CID 68731223
N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide;trihydrochloride
CID 139792724
4-[5-(2-Tert-butyl-4-pyridinyl)-3-pyridinyl]-2-[[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoyl]amino]-3-chlorobenzoic acid
CID 156692637

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]benzoic acid;4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide;methane;dihydrochloride;hydrofluoride?
The IUPAC name of 4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]benzoic acid;4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide;methane;dihydrochloride;hydrofluoride (CID 158121036) is 4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]benzoic acid;4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide;methane;dihydrochloride;hydrofluoride.
What is the SMILES notation for 4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]benzoic acid;4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide;methane;dihydrochloride;hydrofluoride?
The canonical SMILES for 4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]benzoic acid;4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide;methane;dihydrochloride;hydrofluoride is C.Cc1ccc(-c2ncc(Cl)cc2-c2ccc(C(=O)NCCO)cc2)cn1.Cc1ccc(-c2ncc(Cl)cc2-c2ccc(C(=O)O)cc2)cn1.Cl.Cl.F.
What is the InChIKey of 4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]benzoic acid;4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide;methane;dihydrochloride;hydrofluoride?
The InChIKey is XMHRSEZJABLZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2.C18H13ClN2O2.CH4.2ClH.FH/c1-13-2-3-16(11-23-13)19-18(10-17(21)12-24-19)14-4-6-15(7-5-14)20(26)22-8-9-25;1-11-2-3-14(9-20-11)17-16(8-15(19)10-21-17)12-4-6-13(7-5-12)18(22)23;;;;/h2-7,10-12,25H,8-9H2,1H3,(H,22,26);2-10H,1H3,(H,22,23);1H4;3*1H.
What are the key properties of 4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]benzoic acid;4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide;methane;dihydrochloride;hydrofluoride?
4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]benzoic acid;4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide;methane;dihydrochloride;hydrofluoride has a molecular weight of 801.57 g/mol, XLogP of 9.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]benzoic acid;4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide;methane;dihydrochloride;hydrofluoride is sourced from PubChem (CID 158121036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).