N-[1-[(5R,8S)-8-cyano-4-oxo-2-phenyl-1,3,7-triazaspiro[4.4]non-1-en-7-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

C25H29F3N6O4 — CID 174241783

IUPACN-[1-[(5R,8S)-8-cyano-4-oxo-2-phenyl-1,3,7-triazaspiro[4.4]non-1-en-7-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESCC(C)CC(C(=O)N1C[C@@]2(C[C@H]1C#N)N=C(c1ccccc1)NC2=O)N(C)C(=O)C(C)NC(=O)C(F)(F)F
InChIInChI=1S/C25H29F3N6O4/c1-14(2)10-18(33(4)20(35)15(3)30-23(38)25(26,27)28)21(36)34-13-24(11-17(34)12-29)22(37)31-19(32-24)16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-11,13H2,1-4H3,(H,30,38)(H,31,32,37)/t15?,17-,18?,24+/m0/s1
InChIKeyOTFULALLHRMXMT-PFELUTMMSA-N
MW534.54 g/mol
LogP1.37
Rot. Bonds7

About N-[1-[(5R,8S)-8-cyano-4-oxo-2-phenyl-1,3,7-triazaspiro[4.4]non-1-en-7-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

N-[1-[(5R,8S)-8-cyano-4-oxo-2-phenyl-1,3,7-triazaspiro[4.4]non-1-en-7-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 174241783) has the molecular formula C25H29F3N6O4 and a molecular weight of 534.54 g/mol. Its IUPAC name is N-[1-[(5R,8S)-8-cyano-4-oxo-2-phenyl-1,3,7-triazaspiro[4.4]non-1-en-7-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

Compound NameN-[1-[(5R,8S)-8-cyano-4-oxo-2-phenyl-1,3,7-triazaspiro[4.4]non-1-en-7-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
PubChem CID174241783
Molecular FormulaC25H29F3N6O4
Molecular Weight534.54 g/mol
Exact Mass534.22
IUPAC NameN-[1-[(5R,8S)-8-cyano-4-oxo-2-phenyl-1,3,7-triazaspiro[4.4]non-1-en-7-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESCC(C)CC(C(=O)N1C[C@@]2(C[C@H]1C#N)N=C(c1ccccc1)NC2=O)N(C)C(=O)C(C)NC(=O)C(F)(F)F
InChIInChI=1S/C25H29F3N6O4/c1-14(2)10-18(33(4)20(35)15(3)30-23(38)25(26,27)28)21(36)34-13-24(11-17(34)12-29)22(37)31-19(32-24)16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-11,13H2,1-4H3,(H,30,38)(H,31,32,37)/t15?,17-,18?,24+/m0/s1
InChIKeyOTFULALLHRMXMT-PFELUTMMSA-N
XLogP1.37
TPSA134.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-[(5R,8S)-8-cyano-4-oxo-2-phenyl-1,3,7-triazaspiro[4.4]non-1-en-7-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide with MolForge

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Related Compounds

N-[1-[(2'S)-2'-cyano-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 174241871
N-[1-[(2'S)-2-bromo-2'-cyano-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 174241787
N-[1-[(2R,2'S)-2'-cyano-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 174241854
(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 167445921
N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanediamide
CID 168880634
(2'S,3R)-6-methyl-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[1,2-b]pyrazole-3,4'-pyrrolidine]-2'-carboxamide
CID 171732764
(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 164885503
(2'S)-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide
CID 171732814
N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyl-N-phenylpropanediamide
CID 168880601
N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 174242002
N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-ethylamino]-1-oxopropan-2-yl]-4-fluorobenzamide
CID 167446437
(3R)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide
CID 163373125

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5R,8S)-8-cyano-4-oxo-2-phenyl-1,3,7-triazaspiro[4.4]non-1-en-7-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The IUPAC name of N-[1-[(5R,8S)-8-cyano-4-oxo-2-phenyl-1,3,7-triazaspiro[4.4]non-1-en-7-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 174241783) is N-[1-[(5R,8S)-8-cyano-4-oxo-2-phenyl-1,3,7-triazaspiro[4.4]non-1-en-7-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.
What is the SMILES notation for N-[1-[(5R,8S)-8-cyano-4-oxo-2-phenyl-1,3,7-triazaspiro[4.4]non-1-en-7-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The canonical SMILES for N-[1-[(5R,8S)-8-cyano-4-oxo-2-phenyl-1,3,7-triazaspiro[4.4]non-1-en-7-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is CC(C)CC(C(=O)N1C[C@@]2(C[C@H]1C#N)N=C(c1ccccc1)NC2=O)N(C)C(=O)C(C)NC(=O)C(F)(F)F.
What is the InChIKey of N-[1-[(5R,8S)-8-cyano-4-oxo-2-phenyl-1,3,7-triazaspiro[4.4]non-1-en-7-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The InChIKey is OTFULALLHRMXMT-PFELUTMMSA-N. The full InChI is InChI=1S/C25H29F3N6O4/c1-14(2)10-18(33(4)20(35)15(3)30-23(38)25(26,27)28)21(36)34-13-24(11-17(34)12-29)22(37)31-19(32-24)16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-11,13H2,1-4H3,(H,30,38)(H,31,32,37)/t15?,17-,18?,24+/m0/s1.
What are the key properties of N-[1-[(5R,8S)-8-cyano-4-oxo-2-phenyl-1,3,7-triazaspiro[4.4]non-1-en-7-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
N-[1-[(5R,8S)-8-cyano-4-oxo-2-phenyl-1,3,7-triazaspiro[4.4]non-1-en-7-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 534.54 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5R,8S)-8-cyano-4-oxo-2-phenyl-1,3,7-triazaspiro[4.4]non-1-en-7-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 174241783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).