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

C20H23F2N5O — CID 175975118

IUPAC[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC[C@H](c2cn[nH]n2)C1)N1CC2(CC(Cc3ccc(F)cc3F)C2)C1
InChIInChI=1S/C20H23F2N5O/c21-16-2-1-14(17(22)6-16)5-13-7-20(8-13)11-27(12-20)19(28)26-4-3-15(10-26)18-9-23-25-24-18/h1-2,6,9,13,15H,3-5,7-8,10-12H2,(H,23,24,25)/t15-/m0/s1
InChIKeyCVQFAJBOKBOERR-HNNXBMFYSA-N
MW387.43 g/mol
LogP2.95
Rot. Bonds3

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

[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 175975118) 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]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID175975118
Molecular FormulaC20H23F2N5O
Molecular Weight387.43 g/mol
Exact Mass387.19
IUPAC Name[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC[C@H](c2cn[nH]n2)C1)N1CC2(CC(Cc3ccc(F)cc3F)C2)C1
InChIInChI=1S/C20H23F2N5O/c21-16-2-1-14(17(22)6-16)5-13-7-20(8-13)11-27(12-20)19(28)26-4-3-15(10-26)18-9-23-25-24-18/h1-2,6,9,13,15H,3-5,7-8,10-12H2,(H,23,24,25)/t15-/m0/s1
InChIKeyCVQFAJBOKBOERR-HNNXBMFYSA-N
XLogP2.95
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

N-methyl-N-[2-(2H-triazol-4-yl)ethyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidine-1-carboxamide
CID 162746013
[3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidin-1-yl]-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636240
[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 170636269
[6-[[3-fluoro-5-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636307
[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636315
[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636360
[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636401
[3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone
CID 170636415
5-[[2-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile
CID 170636466
[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 175974759
[6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 175974871
[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 175974918

Frequently Asked Questions

What is the IUPAC name of [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (CID 175975118) is [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is O=C(N1CC[C@H](c2cn[nH]n2)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]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is CVQFAJBOKBOERR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23F2N5O/c21-16-2-1-14(17(22)6-16)5-13-7-20(8-13)11-27(12-20)19(28)26-4-3-15(10-26)18-9-23-25-24-18/h1-2,6,9,13,15H,3-5,7-8,10-12H2,(H,23,24,25)/t15-/m0/s1.
What are the key properties of [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 387.43 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175975118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).