N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide

C20H17F3N4O — CID 1231206

IUPACN-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
SMILESCc1cc(C=NNC(=O)c2ccncc2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17F3N4O/c1-13-10-16(12-25-26-19(28)15-6-8-24-9-7-15)14(2)27(13)18-5-3-4-17(11-18)20(21,22)23/h3-12H,1-2H3,(H,26,28)
InChIKeyRIUBIFKBNUWIBI-UHFFFAOYSA-N
MW386.38 g/mol
LogP4.27
Rot. Bonds4

About N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide

N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide (PubChem CID 1231206) has the molecular formula C20H17F3N4O and a molecular weight of 386.38 g/mol. Its IUPAC name is N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
PubChem CID1231206
Molecular FormulaC20H17F3N4O
Molecular Weight386.38 g/mol
Exact Mass386.14
IUPAC NameN-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
SMILESCc1cc(C=NNC(=O)c2ccncc2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17F3N4O/c1-13-10-16(12-25-26-19(28)15-6-8-24-9-7-15)14(2)27(13)18-5-3-4-17(11-18)20(21,22)23/h3-12H,1-2H3,(H,26,28)
InChIKeyRIUBIFKBNUWIBI-UHFFFAOYSA-N
XLogP4.27
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide (CID 1231206) is N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide is Cc1cc(C=NNC(=O)c2ccncc2)c(C)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is RIUBIFKBNUWIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O/c1-13-10-16(12-25-26-19(28)15-6-8-24-9-7-15)14(2)27(13)18-5-3-4-17(11-18)20(21,22)23/h3-12H,1-2H3,(H,26,28).
What are the key properties of N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide?
N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 386.38 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 1231206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).