(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S)-3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C25H31F4N5O4 — CID 167480975

IUPAC(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S)-3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CC4(CC4)NC3=O)N(C(=O)[C@H](CC3(F)CC3)NC(=O)C(F)(F)F)C[C@@H]21
InChIInChI=1S/C25H31F4N5O4/c1-22(2)14-11-34(20(37)15(9-23(26)3-4-23)32-21(38)25(27,28)29)17(16(14)22)19(36)31-13(10-30)7-12-8-24(5-6-24)33-18(12)35/h12-17H,3-9,11H2,1-2H3,(H,31,36)(H,32,38)(H,33,35)/t12-,13+,14+,15+,16+,17+/m1/s1
InChIKeyCDXFCUMNFWIJBE-NQCBRMCBSA-N
MW541.55 g/mol
LogP1.48
Rot. Bonds8

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S)-3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S)-3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167480975) has the molecular formula C25H31F4N5O4 and a molecular weight of 541.55 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S)-3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S)-3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167480975
Molecular FormulaC25H31F4N5O4
Molecular Weight541.55 g/mol
Exact Mass541.23
IUPAC Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S)-3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CC4(CC4)NC3=O)N(C(=O)[C@H](CC3(F)CC3)NC(=O)C(F)(F)F)C[C@@H]21
InChIInChI=1S/C25H31F4N5O4/c1-22(2)14-11-34(20(37)15(9-23(26)3-4-23)32-21(38)25(27,28)29)17(16(14)22)19(36)31-13(10-30)7-12-8-24(5-6-24)33-18(12)35/h12-17H,3-9,11H2,1-2H3,(H,31,36)(H,32,38)(H,33,35)/t12-,13+,14+,15+,16+,17+/m1/s1
InChIKeyCDXFCUMNFWIJBE-NQCBRMCBSA-N
XLogP1.48
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.55
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S)-3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S)-3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S)-3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167480975) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S)-3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S)-3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S)-3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CC4(CC4)NC3=O)N(C(=O)[C@H](CC3(F)CC3)NC(=O)C(F)(F)F)C[C@@H]21.
What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S)-3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is CDXFCUMNFWIJBE-NQCBRMCBSA-N. The full InChI is InChI=1S/C25H31F4N5O4/c1-22(2)14-11-34(20(37)15(9-23(26)3-4-23)32-21(38)25(27,28)29)17(16(14)22)19(36)31-13(10-30)7-12-8-24(5-6-24)33-18(12)35/h12-17H,3-9,11H2,1-2H3,(H,31,36)(H,32,38)(H,33,35)/t12-,13+,14+,15+,16+,17+/m1/s1.
What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S)-3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S)-3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 541.55 g/mol, XLogP of 1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S)-3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167480975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).