(3S)-3-(cyclopropylmethyl)-4-[(2R,2'S)-2',7-dicyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-N,2-dimethyl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C25H24F4N6O5 — CID 171733347

IUPAC(3S)-3-(cyclopropylmethyl)-4-[(2R,2'S)-2',7-dicyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-N,2-dimethyl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCNC(=O)C(C)(NC(=O)C(F)(F)F)[C@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cc(C#N)cc(F)c1NC2=O
InChIInChI=1S/C25H24F4N6O5/c1-23(20(37)32-2,34-22(39)25(27,28)29)15(5-12-3-4-12)19(36)35-11-24(8-14(35)10-31)21(38)33-18-16(26)6-13(9-30)7-17(18)40-24/h6-7,12,14-15H,3-5,8,11H2,1-2H3,(H,32,37)(H,33,38)(H,34,39)/t14-,15+,23?,24+/m0/s1
InChIKeyHKMMXBFMNDVRSZ-YBUSDLHESA-N
MW564.50 g/mol
LogP1.49
Rot. Bonds6

About (3S)-3-(cyclopropylmethyl)-4-[(2R,2'S)-2',7-dicyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-N,2-dimethyl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanamide

(3S)-3-(cyclopropylmethyl)-4-[(2R,2'S)-2',7-dicyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-N,2-dimethyl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 171733347) has the molecular formula C25H24F4N6O5 and a molecular weight of 564.50 g/mol. Its IUPAC name is (3S)-3-(cyclopropylmethyl)-4-[(2R,2'S)-2',7-dicyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-N,2-dimethyl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

Compound Name(3S)-3-(cyclopropylmethyl)-4-[(2R,2'S)-2',7-dicyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-N,2-dimethyl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanamide
PubChem CID171733347
Molecular FormulaC25H24F4N6O5
Molecular Weight564.50 g/mol
Exact Mass564.17
IUPAC Name(3S)-3-(cyclopropylmethyl)-4-[(2R,2'S)-2',7-dicyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-N,2-dimethyl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCNC(=O)C(C)(NC(=O)C(F)(F)F)[C@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cc(C#N)cc(F)c1NC2=O
InChIInChI=1S/C25H24F4N6O5/c1-23(20(37)32-2,34-22(39)25(27,28)29)15(5-12-3-4-12)19(36)35-11-24(8-14(35)10-31)21(38)33-18-16(26)6-13(9-30)7-17(18)40-24/h6-7,12,14-15H,3-5,8,11H2,1-2H3,(H,32,37)(H,33,38)(H,34,39)/t14-,15+,23?,24+/m0/s1
InChIKeyHKMMXBFMNDVRSZ-YBUSDLHESA-N
XLogP1.49
TPSA164.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.50
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(cyclopropylmethyl)-4-[(2R,2'S)-2',7-dicyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-N,2-dimethyl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The IUPAC name of (3S)-3-(cyclopropylmethyl)-4-[(2R,2'S)-2',7-dicyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-N,2-dimethyl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 171733347) is (3S)-3-(cyclopropylmethyl)-4-[(2R,2'S)-2',7-dicyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-N,2-dimethyl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanamide.
What is the SMILES notation for (3S)-3-(cyclopropylmethyl)-4-[(2R,2'S)-2',7-dicyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-N,2-dimethyl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The canonical SMILES for (3S)-3-(cyclopropylmethyl)-4-[(2R,2'S)-2',7-dicyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-N,2-dimethyl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanamide is CNC(=O)C(C)(NC(=O)C(F)(F)F)[C@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cc(C#N)cc(F)c1NC2=O.
What is the InChIKey of (3S)-3-(cyclopropylmethyl)-4-[(2R,2'S)-2',7-dicyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-N,2-dimethyl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The InChIKey is HKMMXBFMNDVRSZ-YBUSDLHESA-N. The full InChI is InChI=1S/C25H24F4N6O5/c1-23(20(37)32-2,34-22(39)25(27,28)29)15(5-12-3-4-12)19(36)35-11-24(8-14(35)10-31)21(38)33-18-16(26)6-13(9-30)7-17(18)40-24/h6-7,12,14-15H,3-5,8,11H2,1-2H3,(H,32,37)(H,33,38)(H,34,39)/t14-,15+,23?,24+/m0/s1.
What are the key properties of (3S)-3-(cyclopropylmethyl)-4-[(2R,2'S)-2',7-dicyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-N,2-dimethyl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
(3S)-3-(cyclopropylmethyl)-4-[(2R,2'S)-2',7-dicyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-N,2-dimethyl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 564.50 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(cyclopropylmethyl)-4-[(2R,2'S)-2',7-dicyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-N,2-dimethyl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 171733347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).