3-[[2-cyclopropyl-4-(trifluoromethyl)phenyl]methylamino]pyridine-4-carboxylic acid

C17H15F3N2O2 — CID 77105912

IUPAC3-[[2-cyclopropyl-4-(trifluoromethyl)phenyl]methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCc1ccc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C17H15F3N2O2/c18-17(19,20)12-4-3-11(14(7-12)10-1-2-10)8-22-15-9-21-6-5-13(15)16(23)24/h3-7,9-10,22H,1-2,8H2,(H,23,24)
InChIKeyCAFQJFLUHRINGS-UHFFFAOYSA-N
MW336.31 g/mol
LogP4.29
Rot. Bonds5

About 3-[[2-cyclopropyl-4-(trifluoromethyl)phenyl]methylamino]pyridine-4-carboxylic acid

3-[[2-cyclopropyl-4-(trifluoromethyl)phenyl]methylamino]pyridine-4-carboxylic acid (PubChem CID 77105912) has the molecular formula C17H15F3N2O2 and a molecular weight of 336.31 g/mol. Its IUPAC name is 3-[[2-cyclopropyl-4-(trifluoromethyl)phenyl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[2-cyclopropyl-4-(trifluoromethyl)phenyl]methylamino]pyridine-4-carboxylic acid
PubChem CID77105912
Molecular FormulaC17H15F3N2O2
Molecular Weight336.31 g/mol
Exact Mass336.11
IUPAC Name3-[[2-cyclopropyl-4-(trifluoromethyl)phenyl]methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCc1ccc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C17H15F3N2O2/c18-17(19,20)12-4-3-11(14(7-12)10-1-2-10)8-22-15-9-21-6-5-13(15)16(23)24/h3-7,9-10,22H,1-2,8H2,(H,23,24)
InChIKeyCAFQJFLUHRINGS-UHFFFAOYSA-N
XLogP4.29
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyclopropyl-4-(trifluoromethyl)phenyl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[2-cyclopropyl-4-(trifluoromethyl)phenyl]methylamino]pyridine-4-carboxylic acid (CID 77105912) is 3-[[2-cyclopropyl-4-(trifluoromethyl)phenyl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[2-cyclopropyl-4-(trifluoromethyl)phenyl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[2-cyclopropyl-4-(trifluoromethyl)phenyl]methylamino]pyridine-4-carboxylic acid is O=C(O)c1ccncc1NCc1ccc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 3-[[2-cyclopropyl-4-(trifluoromethyl)phenyl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is CAFQJFLUHRINGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O2/c18-17(19,20)12-4-3-11(14(7-12)10-1-2-10)8-22-15-9-21-6-5-13(15)16(23)24/h3-7,9-10,22H,1-2,8H2,(H,23,24).
What are the key properties of 3-[[2-cyclopropyl-4-(trifluoromethyl)phenyl]methylamino]pyridine-4-carboxylic acid?
3-[[2-cyclopropyl-4-(trifluoromethyl)phenyl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 336.31 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyclopropyl-4-(trifluoromethyl)phenyl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 77105912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).