ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate;3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoic acid

C36H26F6N8O4 — CID 161415573

IUPACethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate;3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoic acid
SMILESCCOC(=O)c1ccc(C(F)(F)F)c(Nc2ncccc2-c2ccncn2)c1.O=C(O)c1ccc(C(F)(F)F)c(Nc2ncccc2-c2ccncn2)c1
InChIInChI=1S/C19H15F3N4O2.C17H11F3N4O2/c1-2-28-18(27)12-5-6-14(19(20,21)22)16(10-12)26-17-13(4-3-8-24-17)15-7-9-23-11-25-15;18-17(19,20)12-4-3-10(16(25)26)8-14(12)24-15-11(2-1-6-22-15)13-5-7-21-9-23-13/h3-11H,2H2,1H3,(H,24,26);1-9H,(H,22,24)(H,25,26)
InChIKeyVWAQWTFTUPPAQR-UHFFFAOYSA-N
MW748.64 g/mol
LogP8.48
Rot. Bonds9

About ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate;3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoic acid

ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate;3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoic acid (PubChem CID 161415573) has the molecular formula C36H26F6N8O4 and a molecular weight of 748.64 g/mol. Its IUPAC name is ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate;3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Nameethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate;3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoic acid
PubChem CID161415573
Molecular FormulaC36H26F6N8O4
Molecular Weight748.64 g/mol
Exact Mass748.20
IUPAC Nameethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate;3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoic acid
SMILESCCOC(=O)c1ccc(C(F)(F)F)c(Nc2ncccc2-c2ccncn2)c1.O=C(O)c1ccc(C(F)(F)F)c(Nc2ncccc2-c2ccncn2)c1
InChIInChI=1S/C19H15F3N4O2.C17H11F3N4O2/c1-2-28-18(27)12-5-6-14(19(20,21)22)16(10-12)26-17-13(4-3-8-24-17)15-7-9-23-11-25-15;18-17(19,20)12-4-3-10(16(25)26)8-14(12)24-15-11(2-1-6-22-15)13-5-7-21-9-23-13/h3-11H,2H2,1H3,(H,24,26);1-9H,(H,22,24)(H,25,26)
InChIKeyVWAQWTFTUPPAQR-UHFFFAOYSA-N
XLogP8.48
TPSA165.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.64
LogP ≤ 58.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate;3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoic acid with MolForge

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Related Compounds

3-(Cyclopropylamino)-5-(3-(trifluoromethyl)phenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 49779959
Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
(3-(4-((5-(Hydroxymethyl)-2-methylphenyl)(methyl)amino)pyrimidin-2-ylamino)-5-morpholinophenyl)(morpholino)methanone
CID 25015412
3,5-Dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53316960
5-(3,5-Difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53318248
5-(3-Fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53319610
5-[3-(Trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53326157
4-Methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoic acid
CID 10402880
Methyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate
CID 17748019
N-(3-acetylphenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A13)
CID 76401490
Propyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate
CID 1563678

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate;3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoic acid?
The IUPAC name of ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate;3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoic acid (CID 161415573) is ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate;3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate;3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate;3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoic acid is CCOC(=O)c1ccc(C(F)(F)F)c(Nc2ncccc2-c2ccncn2)c1.O=C(O)c1ccc(C(F)(F)F)c(Nc2ncccc2-c2ccncn2)c1.
What is the InChIKey of ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate;3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoic acid?
The InChIKey is VWAQWTFTUPPAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2.C17H11F3N4O2/c1-2-28-18(27)12-5-6-14(19(20,21)22)16(10-12)26-17-13(4-3-8-24-17)15-7-9-23-11-25-15;18-17(19,20)12-4-3-10(16(25)26)8-14(12)24-15-11(2-1-6-22-15)13-5-7-21-9-23-13/h3-11H,2H2,1H3,(H,24,26);1-9H,(H,22,24)(H,25,26).
What are the key properties of ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate;3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoic acid?
ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate;3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoic acid has a molecular weight of 748.64 g/mol, XLogP of 8.48, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate;3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 161415573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).