1-tert-butyl-1,3,3-trimethylurea;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid

C21H32F2N4O4 — CID 90204423

IUPAC1-tert-butyl-1,3,3-trimethylurea;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid
SMILESCN(C)C(=O)N(C)C(C)(C)C.O=C(O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C13H14F2N2O3.C8H18N2O/c14-13(15)6-17(7-13)10-4-3-9(12(18)19)16-11(10)20-5-8-1-2-8;1-8(2,3)10(6)7(11)9(4)5/h3-4,8H,1-2,5-7H2,(H,18,19);1-6H3
InChIKeyHGUMRRPEWILSDO-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.42
Rot. Bonds5

About 1-tert-butyl-1,3,3-trimethylurea;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid

1-tert-butyl-1,3,3-trimethylurea;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid (PubChem CID 90204423) has the molecular formula C21H32F2N4O4 and a molecular weight of 442.51 g/mol. Its IUPAC name is 1-tert-butyl-1,3,3-trimethylurea;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-1,3,3-trimethylurea;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid
PubChem CID90204423
Molecular FormulaC21H32F2N4O4
Molecular Weight442.51 g/mol
Exact Mass442.24
IUPAC Name1-tert-butyl-1,3,3-trimethylurea;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid
SMILESCN(C)C(=O)N(C)C(C)(C)C.O=C(O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C13H14F2N2O3.C8H18N2O/c14-13(15)6-17(7-13)10-4-3-9(12(18)19)16-11(10)20-5-8-1-2-8;1-8(2,3)10(6)7(11)9(4)5/h3-4,8H,1-2,5-7H2,(H,18,19);1-6H3
InChIKeyHGUMRRPEWILSDO-UHFFFAOYSA-N
XLogP3.42
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1,3,3-trimethylurea;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid?
The IUPAC name of 1-tert-butyl-1,3,3-trimethylurea;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid (CID 90204423) is 1-tert-butyl-1,3,3-trimethylurea;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-1,3,3-trimethylurea;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 1-tert-butyl-1,3,3-trimethylurea;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid is CN(C)C(=O)N(C)C(C)(C)C.O=C(O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1.
What is the InChIKey of 1-tert-butyl-1,3,3-trimethylurea;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid?
The InChIKey is HGUMRRPEWILSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3.C8H18N2O/c14-13(15)6-17(7-13)10-4-3-9(12(18)19)16-11(10)20-5-8-1-2-8;1-8(2,3)10(6)7(11)9(4)5/h3-4,8H,1-2,5-7H2,(H,18,19);1-6H3.
What are the key properties of 1-tert-butyl-1,3,3-trimethylurea;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid?
1-tert-butyl-1,3,3-trimethylurea;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid has a molecular weight of 442.51 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1,3,3-trimethylurea;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 90204423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).