methyl 5-[3-[4-(1-adamantyl)-2-chloroanilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate

C30H29ClF3N3O2 — CID 155133687

IUPACmethyl 5-[3-[4-(1-adamantyl)-2-chloroanilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Nc2cc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3Cl)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C30H29ClF3N3O2/c1-39-28(38)20-7-25(16-35-15-20)36-23-8-22(30(32,33)34)9-24(11-23)37-27-3-2-21(10-26(27)31)29-12-17-4-18(13-29)6-19(5-17)14-29/h2-3,7-11,15-19,36-37H,4-6,12-14H2,1H3
InChIKeyCMMJEUMRTRVTKG-UHFFFAOYSA-N
MW556.03 g/mol
LogP8.50
Rot. Bonds6

About methyl 5-[3-[4-(1-adamantyl)-2-chloroanilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate

methyl 5-[3-[4-(1-adamantyl)-2-chloroanilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate (PubChem CID 155133687) has the molecular formula C30H29ClF3N3O2 and a molecular weight of 556.03 g/mol. Its IUPAC name is methyl 5-[3-[4-(1-adamantyl)-2-chloroanilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[4-(1-adamantyl)-2-chloroanilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate
PubChem CID155133687
Molecular FormulaC30H29ClF3N3O2
Molecular Weight556.03 g/mol
Exact Mass555.19
IUPAC Namemethyl 5-[3-[4-(1-adamantyl)-2-chloroanilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Nc2cc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3Cl)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C30H29ClF3N3O2/c1-39-28(38)20-7-25(16-35-15-20)36-23-8-22(30(32,33)34)9-24(11-23)37-27-3-2-21(10-26(27)31)29-12-17-4-18(13-29)6-19(5-17)14-29/h2-3,7-11,15-19,36-37H,4-6,12-14H2,1H3
InChIKeyCMMJEUMRTRVTKG-UHFFFAOYSA-N
XLogP8.50
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.03
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-[3-[4-(1-adamantyl)-2-chloroanilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[4-(1-adamantyl)-2-chloroanilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[3-[4-(1-adamantyl)-2-chloroanilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate (CID 155133687) is methyl 5-[3-[4-(1-adamantyl)-2-chloroanilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[3-[4-(1-adamantyl)-2-chloroanilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[3-[4-(1-adamantyl)-2-chloroanilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate is COC(=O)c1cncc(Nc2cc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3Cl)cc(C(F)(F)F)c2)c1.
What is the InChIKey of methyl 5-[3-[4-(1-adamantyl)-2-chloroanilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The InChIKey is CMMJEUMRTRVTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N3O2/c1-39-28(38)20-7-25(16-35-15-20)36-23-8-22(30(32,33)34)9-24(11-23)37-27-3-2-21(10-26(27)31)29-12-17-4-18(13-29)6-19(5-17)14-29/h2-3,7-11,15-19,36-37H,4-6,12-14H2,1H3.
What are the key properties of methyl 5-[3-[4-(1-adamantyl)-2-chloroanilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate?
methyl 5-[3-[4-(1-adamantyl)-2-chloroanilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate has a molecular weight of 556.03 g/mol, XLogP of 8.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[4-(1-adamantyl)-2-chloroanilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate is sourced from PubChem (CID 155133687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).