(4R)-2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxylic acid

C16H16F3N5O4 — CID 170429506

IUPAC(4R)-2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxylic acid
SMILESNc1ncc(-c2cc3n(n2)CCO[C@@]32CCN(C(=O)O)C2)cc1OC(F)(F)F
InChIInChI=1S/C16H16F3N5O4/c17-16(18,19)28-11-5-9(7-21-13(11)20)10-6-12-15(27-4-3-24(12)22-10)1-2-23(8-15)14(25)26/h5-7H,1-4,8H2,(H2,20,21)(H,25,26)/t15-/m1/s1
InChIKeyXKNBXVLEXHVPRD-OAHLLOKOSA-N
MW399.33 g/mol
LogP2.04
Rot. Bonds2

About (4R)-2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxylic acid

(4R)-2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxylic acid (PubChem CID 170429506) has the molecular formula C16H16F3N5O4 and a molecular weight of 399.33 g/mol. Its IUPAC name is (4R)-2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxylic acid
PubChem CID170429506
Molecular FormulaC16H16F3N5O4
Molecular Weight399.33 g/mol
Exact Mass399.12
IUPAC Name(4R)-2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxylic acid
SMILESNc1ncc(-c2cc3n(n2)CCO[C@@]32CCN(C(=O)O)C2)cc1OC(F)(F)F
InChIInChI=1S/C16H16F3N5O4/c17-16(18,19)28-11-5-9(7-21-13(11)20)10-6-12-15(27-4-3-24(12)22-10)1-2-23(8-15)14(25)26/h5-7H,1-4,8H2,(H2,20,21)(H,25,26)/t15-/m1/s1
InChIKeyXKNBXVLEXHVPRD-OAHLLOKOSA-N
XLogP2.04
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxylic acid?
The IUPAC name of (4R)-2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxylic acid (CID 170429506) is (4R)-2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxylic acid.
What is the SMILES notation for (4R)-2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxylic acid?
The canonical SMILES for (4R)-2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxylic acid is Nc1ncc(-c2cc3n(n2)CCO[C@@]32CCN(C(=O)O)C2)cc1OC(F)(F)F.
What is the InChIKey of (4R)-2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxylic acid?
The InChIKey is XKNBXVLEXHVPRD-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16F3N5O4/c17-16(18,19)28-11-5-9(7-21-13(11)20)10-6-12-15(27-4-3-24(12)22-10)1-2-23(8-15)14(25)26/h5-7H,1-4,8H2,(H2,20,21)(H,25,26)/t15-/m1/s1.
What are the key properties of (4R)-2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxylic acid?
(4R)-2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxylic acid has a molecular weight of 399.33 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxylic acid is sourced from PubChem (CID 170429506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).