methyl 6-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-3-carboxylate

C21H16F4N4O3 — CID 121267862

IUPACmethyl 6-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c1
InChIInChI=1S/C21H16F4N4O3/c1-32-19(30)12-8-15(18(26)27-10-12)11-2-5-14(6-3-11)28-20(31)29-17-9-13(21(23,24)25)4-7-16(17)22/h2-10H,1H3,(H2,26,27)(H2,28,29,31)
InChIKeyOIUSMJPCEZOFLD-UHFFFAOYSA-N
MW448.38 g/mol
LogP4.92
Rot. Bonds4

About methyl 6-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-3-carboxylate

methyl 6-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-3-carboxylate (PubChem CID 121267862) has the molecular formula C21H16F4N4O3 and a molecular weight of 448.38 g/mol. Its IUPAC name is methyl 6-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-3-carboxylate
PubChem CID121267862
Molecular FormulaC21H16F4N4O3
Molecular Weight448.38 g/mol
Exact Mass448.12
IUPAC Namemethyl 6-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c1
InChIInChI=1S/C21H16F4N4O3/c1-32-19(30)12-8-15(18(26)27-10-12)11-2-5-14(6-3-11)28-20(31)29-17-9-13(21(23,24)25)4-7-16(17)22/h2-10H,1H3,(H2,26,27)(H2,28,29,31)
InChIKeyOIUSMJPCEZOFLD-UHFFFAOYSA-N
XLogP4.92
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-3-carboxylate (CID 121267862) is methyl 6-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-3-carboxylate is COC(=O)c1cnc(N)c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c1.
What is the InChIKey of methyl 6-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-3-carboxylate?
The InChIKey is OIUSMJPCEZOFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O3/c1-32-19(30)12-8-15(18(26)27-10-12)11-2-5-14(6-3-11)28-20(31)29-17-9-13(21(23,24)25)4-7-16(17)22/h2-10H,1H3,(H2,26,27)(H2,28,29,31).
What are the key properties of methyl 6-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-3-carboxylate?
methyl 6-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-3-carboxylate has a molecular weight of 448.38 g/mol, XLogP of 4.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 121267862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).