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

C21H24F3N7O — CID 164859200

IUPAC5-[(4R)-1'-[1-(1H-imidazol-2-yl)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCCC(c1ncc[nH]1)N1CC[C@]2(C1)OCCn1nc(-c3cnc(N)c(C(F)(F)F)c3)cc12
InChIInChI=1S/C21H24F3N7O/c1-2-16(19-26-4-5-27-19)30-6-3-20(12-30)17-10-15(29-31(17)7-8-32-20)13-9-14(21(22,23)24)18(25)28-11-13/h4-5,9-11,16H,2-3,6-8,12H2,1H3,(H2,25,28)(H,26,27)/t16?,20-/m1/s1
InChIKeyKWSDOXFIZIKFEQ-OTOKDRCRSA-N
MW447.47 g/mol
LogP3.35
Rot. Bonds4

About 5-[(4R)-1'-[1-(1H-imidazol-2-yl)propyl]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)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 164859200) has the molecular formula C21H24F3N7O and a molecular weight of 447.47 g/mol. Its IUPAC name is 5-[(4R)-1'-[1-(1H-imidazol-2-yl)propyl]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)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID164859200
Molecular FormulaC21H24F3N7O
Molecular Weight447.47 g/mol
Exact Mass447.20
IUPAC Name5-[(4R)-1'-[1-(1H-imidazol-2-yl)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCCC(c1ncc[nH]1)N1CC[C@]2(C1)OCCn1nc(-c3cnc(N)c(C(F)(F)F)c3)cc12
InChIInChI=1S/C21H24F3N7O/c1-2-16(19-26-4-5-27-19)30-6-3-20(12-30)17-10-15(29-31(17)7-8-32-20)13-9-14(21(22,23)24)18(25)28-11-13/h4-5,9-11,16H,2-3,6-8,12H2,1H3,(H2,25,28)(H,26,27)/t16?,20-/m1/s1
InChIKeyKWSDOXFIZIKFEQ-OTOKDRCRSA-N
XLogP3.35
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 53236823
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine
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CID 127050132
(2R,3S,5R)-5-(9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 127050761
(2R,3S,5R)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
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(2S,3R,4R,5R)-2-[4-amino-5-(1H-imidazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-3,4-diol
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US10544143, Example 1067
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2-(5-Fluoropyridin-2-YL)-6,6-dimethyl-3-(1H-pyrazolo[3,4-B]pyridin-4-YL)-6,7-dihydro-4H-pyrazolo[5,1-C][1,4]oxazine
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Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-1'-[1-(1H-imidazol-2-yl)propyl]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)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 164859200) is 5-[(4R)-1'-[1-(1H-imidazol-2-yl)propyl]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)propyl]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)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine is CCC(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)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is KWSDOXFIZIKFEQ-OTOKDRCRSA-N. The full InChI is InChI=1S/C21H24F3N7O/c1-2-16(19-26-4-5-27-19)30-6-3-20(12-30)17-10-15(29-31(17)7-8-32-20)13-9-14(21(22,23)24)18(25)28-11-13/h4-5,9-11,16H,2-3,6-8,12H2,1H3,(H2,25,28)(H,26,27)/t16?,20-/m1/s1.
What are the key properties of 5-[(4R)-1'-[1-(1H-imidazol-2-yl)propyl]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)propyl]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 447.47 g/mol, XLogP of 3.35, 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)propyl]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 164859200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).