N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

C18H29F2N5O3 — CID 70308885

IUPACN-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCN1CCC2(CCN(C(=O)N[C@@H](CC(C)(F)F)C(=O)NC3(N)CC3)CC2)C1=O
InChIInChI=1S/C18H29F2N5O3/c1-16(19,20)11-12(13(26)23-18(21)3-4-18)22-15(28)25-9-6-17(7-10-25)5-8-24(2)14(17)27/h12H,3-11,21H2,1-2H3,(H,22,28)(H,23,26)/t12-/m0/s1
InChIKeyIIVRRXAOFKPHCD-LBPRGKRZSA-N
MW401.46 g/mol
LogP0.62
Rot. Bonds5

About N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 70308885) has the molecular formula C18H29F2N5O3 and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID70308885
Molecular FormulaC18H29F2N5O3
Molecular Weight401.46 g/mol
Exact Mass401.22
IUPAC NameN-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCN1CCC2(CCN(C(=O)N[C@@H](CC(C)(F)F)C(=O)NC3(N)CC3)CC2)C1=O
InChIInChI=1S/C18H29F2N5O3/c1-16(19,20)11-12(13(26)23-18(21)3-4-18)22-15(28)25-9-6-17(7-10-25)5-8-24(2)14(17)27/h12H,3-11,21H2,1-2H3,(H,22,28)(H,23,26)/t12-/m0/s1
InChIKeyIIVRRXAOFKPHCD-LBPRGKRZSA-N
XLogP0.62
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(S)-1-(1-cyanocyclopropylcarbamoyl)-3,3-difluorobutyl]-6-azaspiro[2.5]octane-6-carboxamide
CID 24992876
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-[cyano(methyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 24992877
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 24996021
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 24996022
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 24996349
N-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxopentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide
CID 57946148
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxohexan-2-yl]-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 57946155
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 57946191
N-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 57946215
N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-azaspiro[4.4]nonane-2-carboxamide
CID 68165697
N-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 70307005

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide (CID 70308885) is N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide is CN1CCC2(CCN(C(=O)N[C@@H](CC(C)(F)F)C(=O)NC3(N)CC3)CC2)C1=O.
What is the InChIKey of N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is IIVRRXAOFKPHCD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H29F2N5O3/c1-16(19,20)11-12(13(26)23-18(21)3-4-18)22-15(28)25-9-6-17(7-10-25)5-8-24(2)14(17)27/h12H,3-11,21H2,1-2H3,(H,22,28)(H,23,26)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide?
N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 70308885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).