[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

C48H38F6N10O3 — CID 159811738

IUPAC[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
SMILESCc1cc(CN)cnc1-c1ccnc(C(F)(F)F)c1.Cc1cc(CNC(=O)c2ccc(-c3cnccn3)cc2)cnc1-c1ccnc(C(F)(F)F)c1.O=C(O)c1ccc(-c2cnccn2)cc1
InChIInChI=1S/C24H18F3N5O.C13H12F3N3.C11H8N2O2/c1-15-10-16(12-31-22(15)19-6-7-30-21(11-19)24(25,26)27)13-32-23(33)18-4-2-17(3-5-18)20-14-28-8-9-29-20;1-8-4-9(6-17)7-19-12(8)10-2-3-18-11(5-10)13(14,15)16;14-11(15)9-3-1-8(2-4-9)10-7-12-5-6-13-10/h2-12,14H,13H2,1H3,(H,32,33);2-5,7H,6,17H2,1H3;1-7H,(H,14,15)
InChIKeyNLCNXKKJUAWNFM-UHFFFAOYSA-N
MW916.89 g/mol
LogP9.63
Rot. Bonds9

About [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

[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 (PubChem CID 159811738) has the molecular formula C48H38F6N10O3 and a molecular weight of 916.89 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID159811738
Molecular FormulaC48H38F6N10O3
Molecular Weight916.89 g/mol
Exact Mass916.30
IUPAC Name[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
SMILESCc1cc(CN)cnc1-c1ccnc(C(F)(F)F)c1.Cc1cc(CNC(=O)c2ccc(-c3cnccn3)cc2)cnc1-c1ccnc(C(F)(F)F)c1.O=C(O)c1ccc(-c2cnccn2)cc1
InChIInChI=1S/C24H18F3N5O.C13H12F3N3.C11H8N2O2/c1-15-10-16(12-31-22(15)19-6-7-30-21(11-19)24(25,26)27)13-32-23(33)18-4-2-17(3-5-18)20-14-28-8-9-29-20;1-8-4-9(6-17)7-19-12(8)10-2-3-18-11(5-10)13(14,15)16;14-11(15)9-3-1-8(2-4-9)10-7-12-5-6-13-10/h2-12,14H,13H2,1H3,(H,32,33);2-5,7H,6,17H2,1H3;1-7H,(H,14,15)
InChIKeyNLCNXKKJUAWNFM-UHFFFAOYSA-N
XLogP9.63
TPSA195.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.89
LogP ≤ 59.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
CID 66836430
US10752596, Example 24
CID 138532224
US10752596, Example 36
CID 138532406
US10752596, Example 13
CID 138653960
Benzoic acid, 4-(2-oxo-2-(((2-(1-piperidinyl)phenyl)-2-pyridinylmethyl)amino)ethyl)-
CID 3021467
Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium
CID 139213299
Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);europium
CID 139213314
Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);terbium
CID 139213329
Dysprosium;tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid)
CID 139213344
4-[[2-(2-Piperazin-1-ylpyridin-4-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-4-yl]carbamoyl]benzoic acid
CID 66836793
4-[3,3-Difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]pyridin-4-yl]propyl]benzoic acid
CID 69241880
5-[3,3-Difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methylpyridin-4-yl]propyl]pyridine-2-carboxylic acid
CID 69243400

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cc(CN)cnc1-c1ccnc(C(F)(F)F)c1.Cc1cc(CNC(=O)c2ccc(-c3cnccn3)cc2)cnc1-c1ccnc(C(F)(F)F)c1.O=C(O)c1ccc(-c2cnccn2)cc1.
What is the InChIKey of [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?
The InChIKey is NLCNXKKJUAWNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O.C13H12F3N3.C11H8N2O2/c1-15-10-16(12-31-22(15)19-6-7-30-21(11-19)24(25,26)27)13-32-23(33)18-4-2-17(3-5-18)20-14-28-8-9-29-20;1-8-4-9(6-17)7-19-12(8)10-2-3-18-11(5-10)13(14,15)16;14-11(15)9-3-1-8(2-4-9)10-7-12-5-6-13-10/h2-12,14H,13H2,1H3,(H,32,33);2-5,7H,6,17H2,1H3;1-7H,(H,14,15).
What are the key properties of [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?
[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 has a molecular weight of 916.89 g/mol, XLogP of 9.63, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 159811738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).