N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide

C20H30F2N4O2 — CID 24995700

IUPACN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide
SMILESCC(F)(F)C[C@H](NC(=O)N1CCC2(CCCCC2)CC1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C20H30F2N4O2/c1-18(21,22)13-15(16(27)25-20(14-23)7-8-20)24-17(28)26-11-9-19(10-12-26)5-3-2-4-6-19/h15H,2-13H2,1H3,(H,24,28)(H,25,27)/t15-/m0/s1
InChIKeyJRWQDVOHQWLANK-HNNXBMFYSA-N
MW396.48 g/mol
LogP3.33
Rot. Bonds5

About N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide (PubChem CID 24995700) has the molecular formula C20H30F2N4O2 and a molecular weight of 396.48 g/mol. Its IUPAC name is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide
PubChem CID24995700
Molecular FormulaC20H30F2N4O2
Molecular Weight396.48 g/mol
Exact Mass396.23
IUPAC NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide
SMILESCC(F)(F)C[C@H](NC(=O)N1CCC2(CCCCC2)CC1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C20H30F2N4O2/c1-18(21,22)13-15(16(27)25-20(14-23)7-8-20)24-17(28)26-11-9-19(10-12-26)5-3-2-4-6-19/h15H,2-13H2,1H3,(H,24,28)(H,25,27)/t15-/m0/s1
InChIKeyJRWQDVOHQWLANK-HNNXBMFYSA-N
XLogP3.33
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide?
The IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide (CID 24995700) is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide is CC(F)(F)C[C@H](NC(=O)N1CCC2(CCCCC2)CC1)C(=O)NC1(C#N)CC1.
What is the InChIKey of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide?
The InChIKey is JRWQDVOHQWLANK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H30F2N4O2/c1-18(21,22)13-15(16(27)25-20(14-23)7-8-20)24-17(28)26-11-9-19(10-12-26)5-3-2-4-6-19/h15H,2-13H2,1H3,(H,24,28)(H,25,27)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide?
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide has a molecular weight of 396.48 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide is sourced from PubChem (CID 24995700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).