(2,2-difluoro-6-azaspiro[2.5]octan-6-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]carbamate

C20H26F4N4O3 — CID 90727678

IUPAC(2,2-difluoro-6-azaspiro[2.5]octan-6-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]carbamate
SMILESN#CC1(NC(=O)[C@H](CC(F)(F)CC2CC2)NC(=O)ON2CCC3(CC2)CC3(F)F)CC1
InChIInChI=1S/C20H26F4N4O3/c21-19(22,9-13-1-2-13)10-14(15(29)27-18(12-25)3-4-18)26-16(30)31-28-7-5-17(6-8-28)11-20(17,23)24/h13-14H,1-11H2,(H,26,30)(H,27,29)/t14-/m0/s1
InChIKeyLHXZBVQKVZZAEN-AWEZNQCLSA-N
MW446.45 g/mol
LogP3.12
Rot. Bonds8

About (2,2-difluoro-6-azaspiro[2.5]octan-6-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]carbamate

(2,2-difluoro-6-azaspiro[2.5]octan-6-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]carbamate (PubChem CID 90727678) has the molecular formula C20H26F4N4O3 and a molecular weight of 446.45 g/mol. Its IUPAC name is (2,2-difluoro-6-azaspiro[2.5]octan-6-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name(2,2-difluoro-6-azaspiro[2.5]octan-6-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]carbamate
PubChem CID90727678
Molecular FormulaC20H26F4N4O3
Molecular Weight446.45 g/mol
Exact Mass446.19
IUPAC Name(2,2-difluoro-6-azaspiro[2.5]octan-6-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]carbamate
SMILESN#CC1(NC(=O)[C@H](CC(F)(F)CC2CC2)NC(=O)ON2CCC3(CC2)CC3(F)F)CC1
InChIInChI=1S/C20H26F4N4O3/c21-19(22,9-13-1-2-13)10-14(15(29)27-18(12-25)3-4-18)26-16(30)31-28-7-5-17(6-8-28)11-20(17,23)24/h13-14H,1-11H2,(H,26,30)(H,27,29)/t14-/m0/s1
InChIKeyLHXZBVQKVZZAEN-AWEZNQCLSA-N
XLogP3.12
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2,2-difluoro-6-azaspiro[2.5]octan-6-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

6-azaspiro[2.5]octan-6-yl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]carbamate
CID 91227860
(2-cyclopropyl-2,7-diazaspiro[3.5]nonan-7-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate
CID 91304319
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
(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
(1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate
CID 91235335
(2S)-N-(1-cyanocyclopropyl)-5-cyclopropyl-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]pentanamide
CID 59850366
(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-pyridin-2-ylpentan-2-yl]carbamate
CID 91341597
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 24992876
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-[(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-[(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-oxopentan-2-yl]spiro[2.3]hexane-2-carboxamide
CID 24996988

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-6-azaspiro[2.5]octan-6-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]carbamate?
The IUPAC name of (2,2-difluoro-6-azaspiro[2.5]octan-6-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]carbamate (CID 90727678) is (2,2-difluoro-6-azaspiro[2.5]octan-6-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for (2,2-difluoro-6-azaspiro[2.5]octan-6-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]carbamate?
The canonical SMILES for (2,2-difluoro-6-azaspiro[2.5]octan-6-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]carbamate is N#CC1(NC(=O)[C@H](CC(F)(F)CC2CC2)NC(=O)ON2CCC3(CC2)CC3(F)F)CC1.
What is the InChIKey of (2,2-difluoro-6-azaspiro[2.5]octan-6-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]carbamate?
The InChIKey is LHXZBVQKVZZAEN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26F4N4O3/c21-19(22,9-13-1-2-13)10-14(15(29)27-18(12-25)3-4-18)26-16(30)31-28-7-5-17(6-8-28)11-20(17,23)24/h13-14H,1-11H2,(H,26,30)(H,27,29)/t14-/m0/s1.
What are the key properties of (2,2-difluoro-6-azaspiro[2.5]octan-6-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]carbamate?
(2,2-difluoro-6-azaspiro[2.5]octan-6-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]carbamate has a molecular weight of 446.45 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-6-azaspiro[2.5]octan-6-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 90727678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).