2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide

C25H25F3N6O3 — CID 164859417

IUPAC2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide
SMILESNc1ncc(-c2cc3n(n2)CCOC32CCN(C(=O)N[C@@H]3CCc4ccccc43)C2)cc1OC(F)(F)F
InChIInChI=1S/C25H25F3N6O3/c26-25(27,28)37-20-11-16(13-30-22(20)29)19-12-21-24(36-10-9-34(21)32-19)7-8-33(14-24)23(35)31-18-6-5-15-3-1-2-4-17(15)18/h1-4,11-13,18H,5-10,14H2,(H2,29,30)(H,31,35)/t18-,24?/m1/s1
InChIKeyZQOUZAJRORMOEW-QFADGXAASA-N
MW514.51 g/mol
LogP3.75
Rot. Bonds3

About 2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide

2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide (PubChem CID 164859417) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is 2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide.

Molecular Properties

Compound Name2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide
PubChem CID164859417
Molecular FormulaC25H25F3N6O3
Molecular Weight514.51 g/mol
Exact Mass514.19
IUPAC Name2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide
SMILESNc1ncc(-c2cc3n(n2)CCOC32CCN(C(=O)N[C@@H]3CCc4ccccc43)C2)cc1OC(F)(F)F
InChIInChI=1S/C25H25F3N6O3/c26-25(27,28)37-20-11-16(13-30-22(20)29)19-12-21-24(36-10-9-34(21)32-19)7-8-33(14-24)23(35)31-18-6-5-15-3-1-2-4-17(15)18/h1-4,11-13,18H,5-10,14H2,(H2,29,30)(H,31,35)/t18-,24?/m1/s1
InChIKeyZQOUZAJRORMOEW-QFADGXAASA-N
XLogP3.75
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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
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
(4R)-2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[1-(2-fluorophenyl)cyclobutyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide
CID 175780029
2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-(1-pyridin-2-ylethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 170429531
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-[(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-cyano-3-pyridinyl)-N-(1-phenylcyclobutyl)spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide
CID 164858707
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-(trifluoromethoxy)-3-pyridinyl]-N-[2-(3-fluorophenyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 164859757
(4R)-2-[6-amino-5-[(2-fluorophenyl)methoxy]-3-pyridinyl]-N-cyclobutylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 175780071
(4R)-2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[2-(3-chloro-4-pyridinyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 175779991
2-[6-amino-5-[(2-chlorophenyl)methoxy]-3-pyridinyl]-N-cyclobutylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 164858933

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide?
The IUPAC name of 2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide (CID 164859417) is 2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide.
What is the SMILES notation for 2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide?
The canonical SMILES for 2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide is Nc1ncc(-c2cc3n(n2)CCOC32CCN(C(=O)N[C@@H]3CCc4ccccc43)C2)cc1OC(F)(F)F.
What is the InChIKey of 2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide?
The InChIKey is ZQOUZAJRORMOEW-QFADGXAASA-N. The full InChI is InChI=1S/C25H25F3N6O3/c26-25(27,28)37-20-11-16(13-30-22(20)29)19-12-21-24(36-10-9-34(21)32-19)7-8-33(14-24)23(35)31-18-6-5-15-3-1-2-4-17(15)18/h1-4,11-13,18H,5-10,14H2,(H2,29,30)(H,31,35)/t18-,24?/m1/s1.
What are the key properties of 2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide?
2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide has a molecular weight of 514.51 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide is sourced from PubChem (CID 164859417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).