[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone

C21H24F2N4O — CID 170636401

IUPAC[6-[(2,4-difluorophenyl)methyl]-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(Cc3ccc(F)cc3F)C2)C1
InChIInChI=1S/C21H24F2N4O/c22-17-2-1-15(18(23)8-17)7-14-9-21(10-14)12-27(13-21)20(28)26-6-4-16(11-26)19-3-5-24-25-19/h1-3,5,8,14,16H,4,6-7,9-13H2,(H,24,25)
InChIKeyXFRJPVFMAKDLRN-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.55
Rot. Bonds3

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

[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 170636401) has the molecular formula C21H24F2N4O and a molecular weight of 386.45 g/mol. Its IUPAC name is [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID170636401
Molecular FormulaC21H24F2N4O
Molecular Weight386.45 g/mol
Exact Mass386.19
IUPAC Name[6-[(2,4-difluorophenyl)methyl]-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(Cc3ccc(F)cc3F)C2)C1
InChIInChI=1S/C21H24F2N4O/c22-17-2-1-15(18(23)8-17)7-14-9-21(10-14)12-27(13-21)20(28)26-6-4-16(11-26)19-3-5-24-25-19/h1-3,5,8,14,16H,4,6-7,9-13H2,(H,24,25)
InChIKeyXFRJPVFMAKDLRN-UHFFFAOYSA-N
XLogP3.55
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone (CID 170636401) is [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-[(2,4-difluorophenyl)methyl]-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(Cc3ccc(F)cc3F)C2)C1.
What is the InChIKey of [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is XFRJPVFMAKDLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O/c22-17-2-1-15(18(23)8-17)7-14-9-21(10-14)12-27(13-21)20(28)26-6-4-16(11-26)19-3-5-24-25-19/h1-3,5,8,14,16H,4,6-7,9-13H2,(H,24,25).
What are the key properties of [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 386.45 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 170636401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).