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

C19H22F2N6O — CID 175974935

IUPAC[6-[(2,4-difluorophenyl)methyl]-2,6-diazaspiro[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(CN(Cc3ccc(F)cc3F)C2)C1
InChIInChI=1S/C19H22F2N6O/c20-15-2-1-13(16(21)5-15)7-25-9-19(10-25)11-27(12-19)18(28)26-4-3-14(8-26)17-6-22-24-23-17/h1-2,5-6,14H,3-4,7-12H2,(H,22,23,24)/t14-/m0/s1
InChIKeyUCUXBUFNFWAILQ-AWEZNQCLSA-N
MW388.42 g/mol
LogP1.81
Rot. Bonds3

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

[6-[(2,4-difluorophenyl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 175974935) has the molecular formula C19H22F2N6O and a molecular weight of 388.42 g/mol. Its IUPAC name is [6-[(2,4-difluorophenyl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[(2,4-difluorophenyl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID175974935
Molecular FormulaC19H22F2N6O
Molecular Weight388.42 g/mol
Exact Mass388.18
IUPAC Name[6-[(2,4-difluorophenyl)methyl]-2,6-diazaspiro[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(CN(Cc3ccc(F)cc3F)C2)C1
InChIInChI=1S/C19H22F2N6O/c20-15-2-1-13(16(21)5-15)7-25-9-19(10-25)11-27(12-19)18(28)26-4-3-14(8-26)17-6-22-24-23-17/h1-2,5-6,14H,3-4,7-12H2,(H,22,23,24)/t14-/m0/s1
InChIKeyUCUXBUFNFWAILQ-AWEZNQCLSA-N
XLogP1.81
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[(2,4-difluorophenyl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-[(2,4-difluorophenyl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (CID 175974935) is [6-[(2,4-difluorophenyl)methyl]-2,6-diazaspiro[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]-2,6-diazaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-[(2,4-difluorophenyl)methyl]-2,6-diazaspiro[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(CN(Cc3ccc(F)cc3F)C2)C1.
What is the InChIKey of [6-[(2,4-difluorophenyl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is UCUXBUFNFWAILQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22F2N6O/c20-15-2-1-13(16(21)5-15)7-25-9-19(10-25)11-27(12-19)18(28)26-4-3-14(8-26)17-6-22-24-23-17/h1-2,5-6,14H,3-4,7-12H2,(H,22,23,24)/t14-/m0/s1.
What are the key properties of [6-[(2,4-difluorophenyl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
[6-[(2,4-difluorophenyl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 388.42 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,4-difluorophenyl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175974935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).