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

C22H26F3N7O — CID 164859754

IUPAC5-[(4R)-1'-[1-(1H-imidazol-2-yl)-2-methylpropyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)C(c1ncc[nH]1)N1CC[C@]2(C1)OCCn1nc(-c3cnc(N)c(C(F)(F)F)c3)cc12
InChIInChI=1S/C22H26F3N7O/c1-13(2)18(20-27-4-5-28-20)31-6-3-21(12-31)17-10-16(30-32(17)7-8-33-21)14-9-15(22(23,24)25)19(26)29-11-14/h4-5,9-11,13,18H,3,6-8,12H2,1-2H3,(H2,26,29)(H,27,28)/t18?,21-/m1/s1
InChIKeyKWVDNYNQIPDFBS-BDPMCISCSA-N
MW461.49 g/mol
LogP3.60
Rot. Bonds4

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

5-[(4R)-1'-[1-(1H-imidazol-2-yl)-2-methylpropyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 164859754) has the molecular formula C22H26F3N7O and a molecular weight of 461.49 g/mol. Its IUPAC name is 5-[(4R)-1'-[1-(1H-imidazol-2-yl)-2-methylpropyl]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'-[1-(1H-imidazol-2-yl)-2-methylpropyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID164859754
Molecular FormulaC22H26F3N7O
Molecular Weight461.49 g/mol
Exact Mass461.22
IUPAC Name5-[(4R)-1'-[1-(1H-imidazol-2-yl)-2-methylpropyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)C(c1ncc[nH]1)N1CC[C@]2(C1)OCCn1nc(-c3cnc(N)c(C(F)(F)F)c3)cc12
InChIInChI=1S/C22H26F3N7O/c1-13(2)18(20-27-4-5-28-20)31-6-3-21(12-31)17-10-16(30-32(17)7-8-33-21)14-9-15(22(23,24)25)19(26)29-11-14/h4-5,9-11,13,18H,3,6-8,12H2,1-2H3,(H2,26,29)(H,27,28)/t18?,21-/m1/s1
InChIKeyKWVDNYNQIPDFBS-BDPMCISCSA-N
XLogP3.60
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-1'-[1-(1H-imidazol-2-yl)-2-methylpropyl]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'-[1-(1H-imidazol-2-yl)-2-methylpropyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 164859754) is 5-[(4R)-1'-[1-(1H-imidazol-2-yl)-2-methylpropyl]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'-[1-(1H-imidazol-2-yl)-2-methylpropyl]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'-[1-(1H-imidazol-2-yl)-2-methylpropyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine is CC(C)C(c1ncc[nH]1)N1CC[C@]2(C1)OCCn1nc(-c3cnc(N)c(C(F)(F)F)c3)cc12.
What is the InChIKey of 5-[(4R)-1'-[1-(1H-imidazol-2-yl)-2-methylpropyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is KWVDNYNQIPDFBS-BDPMCISCSA-N. The full InChI is InChI=1S/C22H26F3N7O/c1-13(2)18(20-27-4-5-28-20)31-6-3-21(12-31)17-10-16(30-32(17)7-8-33-21)14-9-15(22(23,24)25)19(26)29-11-14/h4-5,9-11,13,18H,3,6-8,12H2,1-2H3,(H2,26,29)(H,27,28)/t18?,21-/m1/s1.
What are the key properties of 5-[(4R)-1'-[1-(1H-imidazol-2-yl)-2-methylpropyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[(4R)-1'-[1-(1H-imidazol-2-yl)-2-methylpropyl]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 461.49 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-1'-[1-(1H-imidazol-2-yl)-2-methylpropyl]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 164859754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).