5-[(4R)-1'-[2,2-difluoro-1-(1H-imidazol-2-yl)ethyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine

C20H20F5N7O — CID 164859147

IUPAC5-[(4R)-1'-[2,2-difluoro-1-(1H-imidazol-2-yl)ethyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESNc1ncc(-c2cc3n(n2)CCO[C@@]32CCN(C(c3ncc[nH]3)C(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C20H20F5N7O/c21-16(22)15(18-27-2-3-28-18)31-4-1-19(10-31)14-8-13(30-32(14)5-6-33-19)11-7-12(20(23,24)25)17(26)29-9-11/h2-3,7-9,15-16H,1,4-6,10H2,(H2,26,29)(H,27,28)/t15?,19-/m1/s1
InChIKeyLEPFTJKOBZCWOX-XCWJXAQQSA-N
MW469.42 g/mol
LogP3.21
Rot. Bonds4

About 5-[(4R)-1'-[2,2-difluoro-1-(1H-imidazol-2-yl)ethyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine

5-[(4R)-1'-[2,2-difluoro-1-(1H-imidazol-2-yl)ethyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 164859147) has the molecular formula C20H20F5N7O and a molecular weight of 469.42 g/mol. Its IUPAC name is 5-[(4R)-1'-[2,2-difluoro-1-(1H-imidazol-2-yl)ethyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[(4R)-1'-[2,2-difluoro-1-(1H-imidazol-2-yl)ethyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID164859147
Molecular FormulaC20H20F5N7O
Molecular Weight469.42 g/mol
Exact Mass469.16
IUPAC Name5-[(4R)-1'-[2,2-difluoro-1-(1H-imidazol-2-yl)ethyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESNc1ncc(-c2cc3n(n2)CCO[C@@]32CCN(C(c3ncc[nH]3)C(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C20H20F5N7O/c21-16(22)15(18-27-2-3-28-18)31-4-1-19(10-31)14-8-13(30-32(14)5-6-33-19)11-7-12(20(23,24)25)17(26)29-9-11/h2-3,7-9,15-16H,1,4-6,10H2,(H2,26,29)(H,27,28)/t15?,19-/m1/s1
InChIKeyLEPFTJKOBZCWOX-XCWJXAQQSA-N
XLogP3.21
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(4R)-1'-[2,2-difluoro-1-(1H-imidazol-2-yl)ethyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-1'-[2,2-difluoro-1-(1H-imidazol-2-yl)ethyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[(4R)-1'-[2,2-difluoro-1-(1H-imidazol-2-yl)ethyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 164859147) is 5-[(4R)-1'-[2,2-difluoro-1-(1H-imidazol-2-yl)ethyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[(4R)-1'-[2,2-difluoro-1-(1H-imidazol-2-yl)ethyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[(4R)-1'-[2,2-difluoro-1-(1H-imidazol-2-yl)ethyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine is Nc1ncc(-c2cc3n(n2)CCO[C@@]32CCN(C(c3ncc[nH]3)C(F)F)C2)cc1C(F)(F)F.
What is the InChIKey of 5-[(4R)-1'-[2,2-difluoro-1-(1H-imidazol-2-yl)ethyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is LEPFTJKOBZCWOX-XCWJXAQQSA-N. The full InChI is InChI=1S/C20H20F5N7O/c21-16(22)15(18-27-2-3-28-18)31-4-1-19(10-31)14-8-13(30-32(14)5-6-33-19)11-7-12(20(23,24)25)17(26)29-9-11/h2-3,7-9,15-16H,1,4-6,10H2,(H2,26,29)(H,27,28)/t15?,19-/m1/s1.
What are the key properties of 5-[(4R)-1'-[2,2-difluoro-1-(1H-imidazol-2-yl)ethyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[(4R)-1'-[2,2-difluoro-1-(1H-imidazol-2-yl)ethyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 469.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-1'-[2,2-difluoro-1-(1H-imidazol-2-yl)ethyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 164859147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).