9-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide

C23H37F2N5O2 — CID 24996666

IUPAC9-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide
SMILESCCCCN1CCC2(CC1)CCN(C(=O)N[C@@H](CC(C)(F)F)C(=O)NC1(C#N)CC1)CC2
InChIInChI=1S/C23H37F2N5O2/c1-3-4-11-29-12-7-22(8-13-29)9-14-30(15-10-22)20(32)27-18(16-21(2,24)25)19(31)28-23(17-26)5-6-23/h18H,3-16H2,1-2H3,(H,27,32)(H,28,31)/t18-/m0/s1
InChIKeyBWSSGVSLZBDKLX-SFHVURJKSA-N
MW453.58 g/mol
LogP3.26
Rot. Bonds8

About 9-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide

9-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide (PubChem CID 24996666) has the molecular formula C23H37F2N5O2 and a molecular weight of 453.58 g/mol. Its IUPAC name is 9-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide.

Molecular Properties

Compound Name9-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide
PubChem CID24996666
Molecular FormulaC23H37F2N5O2
Molecular Weight453.58 g/mol
Exact Mass453.29
IUPAC Name9-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide
SMILESCCCCN1CCC2(CC1)CCN(C(=O)N[C@@H](CC(C)(F)F)C(=O)NC1(C#N)CC1)CC2
InChIInChI=1S/C23H37F2N5O2/c1-3-4-11-29-12-7-22(8-13-29)9-14-30(15-10-22)20(32)27-18(16-21(2,24)25)19(31)28-23(17-26)5-6-23/h18H,3-16H2,1-2H3,(H,27,32)(H,28,31)/t18-/m0/s1
InChIKeyBWSSGVSLZBDKLX-SFHVURJKSA-N
XLogP3.26
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 24993200
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-8-azaspiro[4.5]decane-8-carboxamide
CID 23624314
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 24992541
N-[(S)-1-(1-cyanocyclopropylcarbamoyl)-3,3-difluorobutyl]-6-azaspiro[2.5]octane-6-carboxamide
CID 24992876
N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 24993201
N-[(S)-1-(1-cyanocyclopropylcarbamoyl)-3,3-difluorobutyl]-3-azaspiro[5.5]undecane-3-carboxamide
CID 24995700
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,3-dimethyl-1-oxa-5,9-diazaspiro[5.5]undecane-9-carboxamide
CID 24996023
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 24996667
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 24996993
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-(cyclopropylmethyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 57946184
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-cyclopropyl-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 24992211
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-propyl-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 24992212

Frequently Asked Questions

What is the IUPAC name of 9-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide?
The IUPAC name of 9-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide (CID 24996666) is 9-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide.
What is the SMILES notation for 9-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide?
The canonical SMILES for 9-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide is CCCCN1CCC2(CC1)CCN(C(=O)N[C@@H](CC(C)(F)F)C(=O)NC1(C#N)CC1)CC2.
What is the InChIKey of 9-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide?
The InChIKey is BWSSGVSLZBDKLX-SFHVURJKSA-N. The full InChI is InChI=1S/C23H37F2N5O2/c1-3-4-11-29-12-7-22(8-13-29)9-14-30(15-10-22)20(32)27-18(16-21(2,24)25)19(31)28-23(17-26)5-6-23/h18H,3-16H2,1-2H3,(H,27,32)(H,28,31)/t18-/m0/s1.
What are the key properties of 9-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide?
9-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide has a molecular weight of 453.58 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide is sourced from PubChem (CID 24996666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).