(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

C26H26F4N6O3 — CID 175780029

IUPAC(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
SMILESNc1ncc(-c2cc3n(n2)CCO[C@@]32CCN(C(=O)NC3(c4ccccc4F)CCC3)C2)cc1OC(F)(F)F
InChIInChI=1S/C26H26F4N6O3/c27-18-5-2-1-4-17(18)24(6-3-7-24)33-23(37)35-9-8-25(15-35)21-13-19(34-36(21)10-11-38-25)16-12-20(22(31)32-14-16)39-26(28,29)30/h1-2,4-5,12-14H,3,6-11,15H2,(H2,31,32)(H,33,37)/t25-/m1/s1
InChIKeyLLNSKBCCWNEKBH-RUZDIDTESA-N
MW546.53 g/mol
LogP4.29
Rot. Bonds4

About (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

(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 (PubChem CID 175780029) has the molecular formula C26H26F4N6O3 and a molecular weight of 546.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175780029
Molecular FormulaC26H26F4N6O3
Molecular Weight546.53 g/mol
Exact Mass546.20
IUPAC Name(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
SMILESNc1ncc(-c2cc3n(n2)CCO[C@@]32CCN(C(=O)NC3(c4ccccc4F)CCC3)C2)cc1OC(F)(F)F
InChIInChI=1S/C26H26F4N6O3/c27-18-5-2-1-4-17(18)24(6-3-7-24)33-23(37)35-9-8-25(15-35)21-13-19(34-36(21)10-11-38-25)16-12-20(22(31)32-14-16)39-26(28,29)30/h1-2,4-5,12-14H,3,6-11,15H2,(H2,31,32)(H,33,37)/t25-/m1/s1
InChIKeyLLNSKBCCWNEKBH-RUZDIDTESA-N
XLogP4.29
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.53
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1ncc(-c2cc3n(n2)CCO[C@@]32CCN(C(=O)NC3(c4ccccc4F)CCC3)C2)cc1OC(F)(F)F.
What is the InChIKey of (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?
The InChIKey is LLNSKBCCWNEKBH-RUZDIDTESA-N. The full InChI is InChI=1S/C26H26F4N6O3/c27-18-5-2-1-4-17(18)24(6-3-7-24)33-23(37)35-9-8-25(15-35)21-13-19(34-36(21)10-11-38-25)16-12-20(22(31)32-14-16)39-26(28,29)30/h1-2,4-5,12-14H,3,6-11,15H2,(H2,31,32)(H,33,37)/t25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 546.53 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175780029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).