2-[(1-cyanocyclopropyl)methyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.5]nonane-7-carboxamide

C21H24F3N3O2 — CID 169216132

IUPAC2-[(1-cyanocyclopropyl)methyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.5]nonane-7-carboxamide
SMILESN#CC1(CN2CC3(CCC(C(=O)Nc4cc(F)cc(OC(F)F)c4)CC3)C2)CC1
InChIInChI=1S/C21H24F3N3O2/c22-15-7-16(9-17(8-15)29-19(23)24)26-18(28)14-1-3-21(4-2-14)12-27(13-21)11-20(10-25)5-6-20/h7-9,14,19H,1-6,11-13H2,(H,26,28)
InChIKeyCDIFZZGCXQFXFK-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.16
Rot. Bonds6

About 2-[(1-cyanocyclopropyl)methyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.5]nonane-7-carboxamide

2-[(1-cyanocyclopropyl)methyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.5]nonane-7-carboxamide (PubChem CID 169216132) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 2-[(1-cyanocyclopropyl)methyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.5]nonane-7-carboxamide.

Molecular Properties

Compound Name2-[(1-cyanocyclopropyl)methyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.5]nonane-7-carboxamide
PubChem CID169216132
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name2-[(1-cyanocyclopropyl)methyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.5]nonane-7-carboxamide
SMILESN#CC1(CN2CC3(CCC(C(=O)Nc4cc(F)cc(OC(F)F)c4)CC3)C2)CC1
InChIInChI=1S/C21H24F3N3O2/c22-15-7-16(9-17(8-15)29-19(23)24)26-18(28)14-1-3-21(4-2-14)12-27(13-21)11-20(10-25)5-6-20/h7-9,14,19H,1-6,11-13H2,(H,26,28)
InChIKeyCDIFZZGCXQFXFK-UHFFFAOYSA-N
XLogP4.16
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-5-methylphenyl)-2-[(1-cyanocyclopropyl)methyl]-2-azaspiro[3.5]nonane-7-carboxamide
CID 169216092
2-[2-(tert-butylamino)-2-oxoethyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.3]heptane-6-carboxamide
CID 169216534
2-(3,3-dimethylbutyl)-N-(3-fluoro-5-methylphenyl)-2-azaspiro[3.5]nonane-7-carboxamide
CID 169216210
N-(3-chloro-5-fluorophenyl)-2-(2-cyclopentyl-2,2-difluoroethyl)-2-azaspiro[3.5]nonane-7-carboxamide
CID 169216205
2-[2-(cyclopentylamino)-2-oxoethyl]-N-[3-(difluoromethyl)-5-fluorophenyl]-2-azaspiro[3.5]nonane-7-carboxamide
CID 169216124
2-(2-cyclohexyl-2,2-difluoroethyl)-N-[3-(difluoromethyl)-5-fluorophenyl]-2-azaspiro[3.5]nonane-7-carboxamide
CID 169216238
N-(3,5-difluorophenyl)piperidine-4-carboxamide
CID 18072624
N-(3-fluoro-5-methylphenyl)cyclopropanecarboxamide
CID 79047928
(2S,4S)-N-[3-(difluoromethoxy)phenyl]-2-methylpiperidine-4-carboxamide
CID 120620400
N-(3-bromo-5-fluorophenyl)cyclobutanecarboxamide
CID 124505704
N-[4-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 34033203
N-(3-chloro-5-fluorophenyl)-2-[(4-chlorophenyl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide;ethane
CID 169216805

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyanocyclopropyl)methyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.5]nonane-7-carboxamide?
The IUPAC name of 2-[(1-cyanocyclopropyl)methyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.5]nonane-7-carboxamide (CID 169216132) is 2-[(1-cyanocyclopropyl)methyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.5]nonane-7-carboxamide.
What is the SMILES notation for 2-[(1-cyanocyclopropyl)methyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.5]nonane-7-carboxamide?
The canonical SMILES for 2-[(1-cyanocyclopropyl)methyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.5]nonane-7-carboxamide is N#CC1(CN2CC3(CCC(C(=O)Nc4cc(F)cc(OC(F)F)c4)CC3)C2)CC1.
What is the InChIKey of 2-[(1-cyanocyclopropyl)methyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.5]nonane-7-carboxamide?
The InChIKey is CDIFZZGCXQFXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c22-15-7-16(9-17(8-15)29-19(23)24)26-18(28)14-1-3-21(4-2-14)12-27(13-21)11-20(10-25)5-6-20/h7-9,14,19H,1-6,11-13H2,(H,26,28).
What are the key properties of 2-[(1-cyanocyclopropyl)methyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.5]nonane-7-carboxamide?
2-[(1-cyanocyclopropyl)methyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.5]nonane-7-carboxamide has a molecular weight of 407.44 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyanocyclopropyl)methyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.5]nonane-7-carboxamide is sourced from PubChem (CID 169216132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).