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

C20H23F3N8O — CID 175779862

IUPAC5-[(4R)-1'-[1-deuterio-1-(1H-1,2,4-triazol-5-yl)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILES[2H]C(CC)(c1ncn[nH]1)N1CC[C@]2(C1)OCCn1nc(-c3cnc(N)c(C(F)(F)F)c3)cc12
InChIInChI=1S/C20H23F3N8O/c1-2-15(18-26-11-27-28-18)30-4-3-19(10-30)16-8-14(29-31(16)5-6-32-19)12-7-13(20(21,22)23)17(24)25-9-12/h7-9,11,15H,2-6,10H2,1H3,(H2,24,25)(H,26,27,28)/t15?,19-/m1/s1/i15D
InChIKeyALORABXEVCJJDM-RMGGXYMYSA-N
MW449.46 g/mol
LogP2.75
Rot. Bonds4

About 5-[(4R)-1'-[1-deuterio-1-(1H-1,2,4-triazol-5-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-deuterio-1-(1H-1,2,4-triazol-5-yl)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 175779862) has the molecular formula C20H23F3N8O and a molecular weight of 449.46 g/mol. Its IUPAC name is 5-[(4R)-1'-[1-deuterio-1-(1H-1,2,4-triazol-5-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-deuterio-1-(1H-1,2,4-triazol-5-yl)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID175779862
Molecular FormulaC20H23F3N8O
Molecular Weight449.46 g/mol
Exact Mass449.20
IUPAC Name5-[(4R)-1'-[1-deuterio-1-(1H-1,2,4-triazol-5-yl)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILES[2H]C(CC)(c1ncn[nH]1)N1CC[C@]2(C1)OCCn1nc(-c3cnc(N)c(C(F)(F)F)c3)cc12
InChIInChI=1S/C20H23F3N8O/c1-2-15(18-26-11-27-28-18)30-4-3-19(10-30)16-8-14(29-31(16)5-6-32-19)12-7-13(20(21,22)23)17(24)25-9-12/h7-9,11,15H,2-6,10H2,1H3,(H2,24,25)(H,26,27,28)/t15?,19-/m1/s1/i15D
InChIKeyALORABXEVCJJDM-RMGGXYMYSA-N
XLogP2.75
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(4R)-1'-[1-deuterio-1-(1H-1,2,4-triazol-5-yl)propyl]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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Related Compounds

5-[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 170428760
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
5-[1'-[1-(6-methoxy-2-pyridinyl)ethyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 170428782
5-spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl-3-(trifluoromethyl)pyridin-2-amine;hydrochloride
CID 164860010
2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(2-pyridin-4-ylpropan-2-yl)spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide
CID 164858884
2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(1-pyridin-3-ylethyl)spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide
CID 170429458
2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-(4-cyanophenyl)ethyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide
CID 164859853
2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-(2-cyanophenyl)ethyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide
CID 164858977
2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(2-pyridin-2-ylpropan-2-yl)spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide
CID 164859348
2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-1-phenylpropyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide
CID 164858862
(4S)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 164858927
(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

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-1'-[1-deuterio-1-(1H-1,2,4-triazol-5-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-deuterio-1-(1H-1,2,4-triazol-5-yl)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 175779862) is 5-[(4R)-1'-[1-deuterio-1-(1H-1,2,4-triazol-5-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-deuterio-1-(1H-1,2,4-triazol-5-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-deuterio-1-(1H-1,2,4-triazol-5-yl)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine is [2H]C(CC)(c1ncn[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-deuterio-1-(1H-1,2,4-triazol-5-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 ALORABXEVCJJDM-RMGGXYMYSA-N. The full InChI is InChI=1S/C20H23F3N8O/c1-2-15(18-26-11-27-28-18)30-4-3-19(10-30)16-8-14(29-31(16)5-6-32-19)12-7-13(20(21,22)23)17(24)25-9-12/h7-9,11,15H,2-6,10H2,1H3,(H2,24,25)(H,26,27,28)/t15?,19-/m1/s1/i15D.
What are the key properties of 5-[(4R)-1'-[1-deuterio-1-(1H-1,2,4-triazol-5-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-deuterio-1-(1H-1,2,4-triazol-5-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 449.46 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'-[1-deuterio-1-(1H-1,2,4-triazol-5-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 175779862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).