[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone

C20H23F2N5O — CID 175974759

IUPAC[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC[C@@H](n2nccn2)C1)N1CC2(CC(Cc3ccc(F)cc3F)C2)C1
InChIInChI=1S/C20H23F2N5O/c21-16-2-1-15(18(22)8-16)7-14-9-20(10-14)12-26(13-20)19(28)25-6-3-17(11-25)27-23-4-5-24-27/h1-2,4-5,8,14,17H,3,6-7,9-13H2/t17-/m1/s1
InChIKeyHUZNDQLEDCWCMW-QGZVFWFLSA-N
MW387.43 g/mol
LogP2.88
Rot. Bonds3

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

[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 175974759) has the molecular formula C20H23F2N5O and a molecular weight of 387.43 g/mol. Its IUPAC name is [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID175974759
Molecular FormulaC20H23F2N5O
Molecular Weight387.43 g/mol
Exact Mass387.19
IUPAC Name[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC[C@@H](n2nccn2)C1)N1CC2(CC(Cc3ccc(F)cc3F)C2)C1
InChIInChI=1S/C20H23F2N5O/c21-16-2-1-15(18(22)8-16)7-14-9-20(10-14)12-26(13-20)19(28)25-6-3-17(11-25)27-23-4-5-24-27/h1-2,4-5,8,14,17H,3,6-7,9-13H2/t17-/m1/s1
InChIKeyHUZNDQLEDCWCMW-QGZVFWFLSA-N
XLogP2.88
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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]-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone (CID 175974759) is [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone is O=C(N1CC[C@@H](n2nccn2)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]-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is HUZNDQLEDCWCMW-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23F2N5O/c21-16-2-1-15(18(22)8-16)7-14-9-20(10-14)12-26(13-20)19(28)25-6-3-17(11-25)27-23-4-5-24-27/h1-2,4-5,8,14,17H,3,6-7,9-13H2/t17-/m1/s1.
What are the key properties of [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 387.43 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175974759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).