[6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone

C20H22ClFN4O2 — CID 170636430

IUPAC[6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(c2ccn[nH]2)C1)N1CC2(CC(Oc3ccc(F)cc3Cl)C2)C1
InChIInChI=1S/C20H22ClFN4O2/c21-16-7-14(22)1-2-18(16)28-15-8-20(9-15)11-26(12-20)19(27)25-6-4-13(10-25)17-3-5-23-24-17/h1-3,5,7,13,15H,4,6,8-12H2,(H,23,24)
InChIKeySIOZAPAGAFEOOO-UHFFFAOYSA-N
MW404.87 g/mol
LogP3.65
Rot. Bonds3

About [6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone

[6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 170636430) has the molecular formula C20H22ClFN4O2 and a molecular weight of 404.87 g/mol. Its IUPAC name is [6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID170636430
Molecular FormulaC20H22ClFN4O2
Molecular Weight404.87 g/mol
Exact Mass404.14
IUPAC Name[6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(c2ccn[nH]2)C1)N1CC2(CC(Oc3ccc(F)cc3Cl)C2)C1
InChIInChI=1S/C20H22ClFN4O2/c21-16-7-14(22)1-2-18(16)28-15-8-20(9-15)11-26(12-20)19(27)25-6-4-13(10-25)17-3-5-23-24-17/h1-3,5,7,13,15H,4,6,8-12H2,(H,23,24)
InChIKeySIOZAPAGAFEOOO-UHFFFAOYSA-N
XLogP3.65
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(4-chloro-2-fluorophenoxy)methyl]piperidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636346
[(3aR,6aS)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(4-cyclopropylimidazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166083985
[4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636437
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 124981202
[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636429
(4-fluoro-2-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 115745859
[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 95841606
[3-[4-(3-fluoropyrrolidin-1-yl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636410
[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
[3-[4-(oxolan-3-yl)phenyl]azetidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636399
[1-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 125003153
[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95775041

Frequently Asked Questions

What is the IUPAC name of [6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone (CID 170636430) is [6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone is O=C(N1CCC(c2ccn[nH]2)C1)N1CC2(CC(Oc3ccc(F)cc3Cl)C2)C1.
What is the InChIKey of [6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is SIOZAPAGAFEOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O2/c21-16-7-14(22)1-2-18(16)28-15-8-20(9-15)11-26(12-20)19(27)25-6-4-13(10-25)17-3-5-23-24-17/h1-3,5,7,13,15H,4,6,8-12H2,(H,23,24).
What are the key properties of [6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
[6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 404.87 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 170636430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).