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

C25H24F3N7O2 — CID 164859853

IUPAC2-[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
SMILESC[C@@H](NC(=O)N1CCC2(C1)OCCn1nc(-c3cnc(N)c(C(F)(F)F)c3)cc12)c1ccc(C#N)cc1
InChIInChI=1S/C25H24F3N7O2/c1-15(17-4-2-16(12-29)3-5-17)32-23(36)34-7-6-24(14-34)21-11-20(33-35(21)8-9-37-24)18-10-19(25(26,27)28)22(30)31-13-18/h2-5,10-11,13,15H,6-9,14H2,1H3,(H2,30,31)(H,32,36)/t15-,24?/m1/s1
InChIKeyXCQNZNYCIMXUAS-GZAIGYLVSA-N
MW511.51 g/mol
LogP3.82
Rot. Bonds3

About 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

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 (PubChem CID 164859853) has the molecular formula C25H24F3N7O2 and a molecular weight of 511.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID164859853
Molecular FormulaC25H24F3N7O2
Molecular Weight511.51 g/mol
Exact Mass511.19
IUPAC Name2-[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
SMILESC[C@@H](NC(=O)N1CCC2(C1)OCCn1nc(-c3cnc(N)c(C(F)(F)F)c3)cc12)c1ccc(C#N)cc1
InChIInChI=1S/C25H24F3N7O2/c1-15(17-4-2-16(12-29)3-5-17)32-23(36)34-7-6-24(14-34)21-11-20(33-35(21)8-9-37-24)18-10-19(25(26,27)28)22(30)31-13-18/h2-5,10-11,13,15H,6-9,14H2,1H3,(H2,30,31)(H,32,36)/t15-,24?/m1/s1
InChIKeyXCQNZNYCIMXUAS-GZAIGYLVSA-N
XLogP3.82
TPSA122.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](NC(=O)N1CCC2(C1)OCCn1nc(-c3cnc(N)c(C(F)(F)F)c3)cc12)c1ccc(C#N)cc1.
What is the InChIKey of 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?
The InChIKey is XCQNZNYCIMXUAS-GZAIGYLVSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c1-15(17-4-2-16(12-29)3-5-17)32-23(36)34-7-6-24(14-34)21-11-20(33-35(21)8-9-37-24)18-10-19(25(26,27)28)22(30)31-13-18/h2-5,10-11,13,15H,6-9,14H2,1H3,(H2,30,31)(H,32,36)/t15-,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 511.51 g/mol, XLogP of 3.82, 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-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-(4-cyanophenyl)ethyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide is sourced from PubChem (CID 164859853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).