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

C21H23F3N8O — CID 164859779

IUPAC5-[(4R)-1'-[cyclopropyl(1H-imidazol-2-yl)methyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyrazin-2-amine
SMILESNc1ncc(-c2cc3n(n2)CCO[C@@]32CCN(C(c3ncc[nH]3)C3CC3)C2)nc1C(F)(F)F
InChIInChI=1S/C21H23F3N8O/c22-21(23,24)17-18(25)28-10-14(29-17)13-9-15-20(33-8-7-32(15)30-13)3-6-31(11-20)16(12-1-2-12)19-26-4-5-27-19/h4-5,9-10,12,16H,1-3,6-8,11H2,(H2,25,28)(H,26,27)/t16?,20-/m1/s1
InChIKeyKSNKUMRLVAIFIR-OTOKDRCRSA-N
MW460.46 g/mol
LogP2.75
Rot. Bonds4

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

5-[(4R)-1'-[cyclopropyl(1H-imidazol-2-yl)methyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyrazin-2-amine (PubChem CID 164859779) has the molecular formula C21H23F3N8O and a molecular weight of 460.46 g/mol. Its IUPAC name is 5-[(4R)-1'-[cyclopropyl(1H-imidazol-2-yl)methyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name5-[(4R)-1'-[cyclopropyl(1H-imidazol-2-yl)methyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyrazin-2-amine
PubChem CID164859779
Molecular FormulaC21H23F3N8O
Molecular Weight460.46 g/mol
Exact Mass460.19
IUPAC Name5-[(4R)-1'-[cyclopropyl(1H-imidazol-2-yl)methyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyrazin-2-amine
SMILESNc1ncc(-c2cc3n(n2)CCO[C@@]32CCN(C(c3ncc[nH]3)C3CC3)C2)nc1C(F)(F)F
InChIInChI=1S/C21H23F3N8O/c22-21(23,24)17-18(25)28-10-14(29-17)13-9-15-20(33-8-7-32(15)30-13)3-6-31(11-20)16(12-1-2-12)19-26-4-5-27-19/h4-5,9-10,12,16H,1-3,6-8,11H2,(H2,25,28)(H,26,27)/t16?,20-/m1/s1
InChIKeyKSNKUMRLVAIFIR-OTOKDRCRSA-N
XLogP2.75
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-1'-[cyclopropyl(1H-imidazol-2-yl)methyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 5-[(4R)-1'-[cyclopropyl(1H-imidazol-2-yl)methyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyrazin-2-amine (CID 164859779) is 5-[(4R)-1'-[cyclopropyl(1H-imidazol-2-yl)methyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 5-[(4R)-1'-[cyclopropyl(1H-imidazol-2-yl)methyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 5-[(4R)-1'-[cyclopropyl(1H-imidazol-2-yl)methyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyrazin-2-amine is Nc1ncc(-c2cc3n(n2)CCO[C@@]32CCN(C(c3ncc[nH]3)C3CC3)C2)nc1C(F)(F)F.
What is the InChIKey of 5-[(4R)-1'-[cyclopropyl(1H-imidazol-2-yl)methyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is KSNKUMRLVAIFIR-OTOKDRCRSA-N. The full InChI is InChI=1S/C21H23F3N8O/c22-21(23,24)17-18(25)28-10-14(29-17)13-9-15-20(33-8-7-32(15)30-13)3-6-31(11-20)16(12-1-2-12)19-26-4-5-27-19/h4-5,9-10,12,16H,1-3,6-8,11H2,(H2,25,28)(H,26,27)/t16?,20-/m1/s1.
What are the key properties of 5-[(4R)-1'-[cyclopropyl(1H-imidazol-2-yl)methyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyrazin-2-amine?
5-[(4R)-1'-[cyclopropyl(1H-imidazol-2-yl)methyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 460.46 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-1'-[cyclopropyl(1H-imidazol-2-yl)methyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 164859779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).