N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide

C17H24F2N4O2 — CID 24992876

IUPACN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESCC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CC2)C(=O)NC1(C#N)CC1
InChIInChI=1S/C17H24F2N4O2/c1-15(18,19)10-12(13(24)22-17(11-20)4-5-17)21-14(25)23-8-6-16(2-3-16)7-9-23/h12H,2-10H2,1H3,(H,21,25)(H,22,24)/t12-/m0/s1
InChIKeyFRXAKVHWABXMGZ-LBPRGKRZSA-N
MW354.40 g/mol
LogP2.16
Rot. Bonds5

About N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide (PubChem CID 24992876) has the molecular formula C17H24F2N4O2 and a molecular weight of 354.40 g/mol. Its IUPAC name is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
PubChem CID24992876
Molecular FormulaC17H24F2N4O2
Molecular Weight354.40 g/mol
Exact Mass354.19
IUPAC NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESCC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CC2)C(=O)NC1(C#N)CC1
InChIInChI=1S/C17H24F2N4O2/c1-15(18,19)10-12(13(24)22-17(11-20)4-5-17)21-14(25)23-8-6-16(2-3-16)7-9-23/h12H,2-10H2,1H3,(H,21,25)(H,22,24)/t12-/m0/s1
InChIKeyFRXAKVHWABXMGZ-LBPRGKRZSA-N
XLogP2.16
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-8-azaspiro[4.5]decane-8-carboxamide
CID 23624314
2-[3-[[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamoyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 76654382
N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 76654308
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-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-azaspiro[3.5]nonane-7-carboxamide
CID 76654316
N-[1-[(1-cyanocyclopropyl)amino]-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 76654390
N-[1-[[4-cyano-1-(morpholine-4-carbonyl)piperidin-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 86585198
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2.3]hexane-2-carboxamide
CID 24996988
N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 76654348
N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 22260467
N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 76654375
(1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamate
CID 90811001

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide (CID 24992876) is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide is CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CC2)C(=O)NC1(C#N)CC1.
What is the InChIKey of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The InChIKey is FRXAKVHWABXMGZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24F2N4O2/c1-15(18,19)10-12(13(24)22-17(11-20)4-5-17)21-14(25)23-8-6-16(2-3-16)7-9-23/h12H,2-10H2,1H3,(H,21,25)(H,22,24)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide?
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide has a molecular weight of 354.40 g/mol, XLogP of 2.16, 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]-6-azaspiro[2.5]octane-6-carboxamide is sourced from PubChem (CID 24992876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).