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

C23H27F3N4O3 — CID 91227860

IUPAC6-azaspiro[2.5]octan-6-yl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]carbamate
SMILESN#CC1(NC(=O)[C@H](CC(F)(F)Cc2ccc(F)cc2)NC(=O)ON2CCC3(CC2)CC3)CC1
InChIInChI=1S/C23H27F3N4O3/c24-17-3-1-16(2-4-17)13-23(25,26)14-18(19(31)29-22(15-27)7-8-22)28-20(32)33-30-11-9-21(5-6-21)10-12-30/h1-4,18H,5-14H2,(H,28,32)(H,29,31)/t18-/m0/s1
InChIKeyCHLJHDGNVIUSIQ-SFHVURJKSA-N
MW464.49 g/mol
LogP3.45
Rot. Bonds8

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

6-azaspiro[2.5]octan-6-yl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]carbamate (PubChem CID 91227860) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is 6-azaspiro[2.5]octan-6-yl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name6-azaspiro[2.5]octan-6-yl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]carbamate
PubChem CID91227860
Molecular FormulaC23H27F3N4O3
Molecular Weight464.49 g/mol
Exact Mass464.20
IUPAC Name6-azaspiro[2.5]octan-6-yl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]carbamate
SMILESN#CC1(NC(=O)[C@H](CC(F)(F)Cc2ccc(F)cc2)NC(=O)ON2CCC3(CC2)CC3)CC1
InChIInChI=1S/C23H27F3N4O3/c24-17-3-1-16(2-4-17)13-23(25,26)14-18(19(31)29-22(15-27)7-8-22)28-20(32)33-30-11-9-21(5-6-21)10-12-30/h1-4,18H,5-14H2,(H,28,32)(H,29,31)/t18-/m0/s1
InChIKeyCHLJHDGNVIUSIQ-SFHVURJKSA-N
XLogP3.45
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
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-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-azaspiro[3.5]nonane-7-carboxamide
CID 76654316
(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
(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
(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
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
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 24992876
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-[(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

Frequently Asked Questions

What is the IUPAC name of 6-azaspiro[2.5]octan-6-yl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]carbamate?
The IUPAC name of 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) is 6-azaspiro[2.5]octan-6-yl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for 6-azaspiro[2.5]octan-6-yl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]carbamate?
The canonical SMILES for 6-azaspiro[2.5]octan-6-yl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]carbamate is N#CC1(NC(=O)[C@H](CC(F)(F)Cc2ccc(F)cc2)NC(=O)ON2CCC3(CC2)CC3)CC1.
What is the InChIKey of 6-azaspiro[2.5]octan-6-yl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]carbamate?
The InChIKey is CHLJHDGNVIUSIQ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27F3N4O3/c24-17-3-1-16(2-4-17)13-23(25,26)14-18(19(31)29-22(15-27)7-8-22)28-20(32)33-30-11-9-21(5-6-21)10-12-30/h1-4,18H,5-14H2,(H,28,32)(H,29,31)/t18-/m0/s1.
What are the key properties of 6-azaspiro[2.5]octan-6-yl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]carbamate?
6-azaspiro[2.5]octan-6-yl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]carbamate has a molecular weight of 464.49 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azaspiro[2.5]octan-6-yl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 91227860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).