[2-[(2-chloro-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

C21H26ClFN6O — CID 175975032

IUPAC[2-[(2-chloro-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC2(CC1)CN(Cc1ccc(F)cc1Cl)C2)N1CCC(c2ncn[nH]2)C1
InChIInChI=1S/C21H26ClFN6O/c22-18-9-17(23)2-1-15(18)10-27-12-21(13-27)4-7-28(8-5-21)20(30)29-6-3-16(11-29)19-24-14-25-26-19/h1-2,9,14,16H,3-8,10-13H2,(H,24,25,26)
InChIKeySVZAVSJWGLASMZ-UHFFFAOYSA-N
MW432.93 g/mol
LogP3.10
Rot. Bonds3

About [2-[(2-chloro-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

[2-[(2-chloro-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 175975032) has the molecular formula C21H26ClFN6O and a molecular weight of 432.93 g/mol. Its IUPAC name is [2-[(2-chloro-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(2-chloro-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID175975032
Molecular FormulaC21H26ClFN6O
Molecular Weight432.93 g/mol
Exact Mass432.18
IUPAC Name[2-[(2-chloro-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC2(CC1)CN(Cc1ccc(F)cc1Cl)C2)N1CCC(c2ncn[nH]2)C1
InChIInChI=1S/C21H26ClFN6O/c22-18-9-17(23)2-1-15(18)10-27-12-21(13-27)4-7-28(8-5-21)20(30)29-6-3-16(11-29)19-24-14-25-26-19/h1-2,9,14,16H,3-8,10-13H2,(H,24,25,26)
InChIKeySVZAVSJWGLASMZ-UHFFFAOYSA-N
XLogP3.10
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[(2-chloro-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

[3-[[2-chloro-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 176654792
[6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 176889918
[7-(5-chloro-2-methylsulfonylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975244
[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975100
(1-aminocyclopentyl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119853344
(1-hydroxycyclohexyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 128894652
[6-(4-methylsulfonylphenyl)-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975142
[3-(4-tert-butylphenyl)azetidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636393
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
[4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636437
[1-[(3-fluorophenyl)methyl]cyclohexyl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 126810198
[3-[4-(1-methylsulfonylcyclopropyl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975271

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-[(2-chloro-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (CID 175975032) is [2-[(2-chloro-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-[(2-chloro-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-[(2-chloro-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is O=C(N1CCC2(CC1)CN(Cc1ccc(F)cc1Cl)C2)N1CCC(c2ncn[nH]2)C1.
What is the InChIKey of [2-[(2-chloro-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is SVZAVSJWGLASMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN6O/c22-18-9-17(23)2-1-15(18)10-27-12-21(13-27)4-7-28(8-5-21)20(30)29-6-3-16(11-29)19-24-14-25-26-19/h1-2,9,14,16H,3-8,10-13H2,(H,24,25,26).
What are the key properties of [2-[(2-chloro-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
[2-[(2-chloro-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 432.93 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175975032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).