N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide

C22H28F3N5O3 — CID 166893413

IUPACN-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide
SMILESCC(C)(C)CC(NC(=O)c1ccc(C(F)(F)F)[nH]1)C(=O)NC(C#N)CC1CC2(CC2)NC1=O
InChIInChI=1S/C22H28F3N5O3/c1-20(2,3)10-15(29-18(32)14-4-5-16(28-14)22(23,24)25)19(33)27-13(11-26)8-12-9-21(6-7-21)30-17(12)31/h4-5,12-13,15,28H,6-10H2,1-3H3,(H,27,33)(H,29,32)(H,30,31)
InChIKeyHGTGBAPKEUIMFK-UHFFFAOYSA-N
MW467.49 g/mol
LogP2.64
Rot. Bonds7

About N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide

N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide (PubChem CID 166893413) has the molecular formula C22H28F3N5O3 and a molecular weight of 467.49 g/mol. Its IUPAC name is N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide
PubChem CID166893413
Molecular FormulaC22H28F3N5O3
Molecular Weight467.49 g/mol
Exact Mass467.21
IUPAC NameN-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide
SMILESCC(C)(C)CC(NC(=O)c1ccc(C(F)(F)F)[nH]1)C(=O)NC(C#N)CC1CC2(CC2)NC1=O
InChIInChI=1S/C22H28F3N5O3/c1-20(2,3)10-15(29-18(32)14-4-5-16(28-14)22(23,24)25)19(33)27-13(11-26)8-12-9-21(6-7-21)30-17(12)31/h4-5,12-13,15,28H,6-10H2,1-3H3,(H,27,33)(H,29,32)(H,30,31)
InChIKeyHGTGBAPKEUIMFK-UHFFFAOYSA-N
XLogP2.64
TPSA126.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide (CID 166893413) is N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide is CC(C)(C)CC(NC(=O)c1ccc(C(F)(F)F)[nH]1)C(=O)NC(C#N)CC1CC2(CC2)NC1=O.
What is the InChIKey of N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide?
The InChIKey is HGTGBAPKEUIMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O3/c1-20(2,3)10-15(29-18(32)14-4-5-16(28-14)22(23,24)25)19(33)27-13(11-26)8-12-9-21(6-7-21)30-17(12)31/h4-5,12-13,15,28H,6-10H2,1-3H3,(H,27,33)(H,29,32)(H,30,31).
What are the key properties of N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide?
N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide has a molecular weight of 467.49 g/mol, XLogP of 2.64, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 166893413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).