[(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazine-2-carbonyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone

C31H32F3N5O3 — CID 174313190

IUPAC[(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazine-2-carbonyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone
SMILESCC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cnccn3)C[C@H]2COCc2cccc(-c3ccc(C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C31H32F3N5O3/c1-29(2)12-24(29)27(40)39-18-30(19-39)17-38(28(41)26-13-35-10-11-36-26)14-22(30)15-42-16-23-4-3-5-25(37-23)20-6-8-21(9-7-20)31(32,33)34/h3-11,13,22,24H,12,14-19H2,1-2H3/t22-,24+/m0/s1
InChIKeyZDFNHXIQKSQMCH-LADGPHEKSA-N
MW579.62 g/mol
LogP4.72
Rot. Bonds7

About [(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazine-2-carbonyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone

[(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazine-2-carbonyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone (PubChem CID 174313190) has the molecular formula C31H32F3N5O3 and a molecular weight of 579.62 g/mol. Its IUPAC name is [(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazine-2-carbonyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Name[(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazine-2-carbonyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone
PubChem CID174313190
Molecular FormulaC31H32F3N5O3
Molecular Weight579.62 g/mol
Exact Mass579.25
IUPAC Name[(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazine-2-carbonyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone
SMILESCC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cnccn3)C[C@H]2COCc2cccc(-c3ccc(C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C31H32F3N5O3/c1-29(2)12-24(29)27(40)39-18-30(19-39)17-38(28(41)26-13-35-10-11-36-26)14-22(30)15-42-16-23-4-3-5-25(37-23)20-6-8-21(9-7-20)31(32,33)34/h3-11,13,22,24H,12,14-19H2,1-2H3/t22-,24+/m0/s1
InChIKeyZDFNHXIQKSQMCH-LADGPHEKSA-N
XLogP4.72
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.62
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazine-2-carbonyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazine-2-carbonyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of [(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazine-2-carbonyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone (CID 174313190) is [(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazine-2-carbonyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone.
What is the SMILES notation for [(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazine-2-carbonyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for [(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazine-2-carbonyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone is CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cnccn3)C[C@H]2COCc2cccc(-c3ccc(C(F)(F)F)cc3)n2)C1.
What is the InChIKey of [(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazine-2-carbonyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone?
The InChIKey is ZDFNHXIQKSQMCH-LADGPHEKSA-N. The full InChI is InChI=1S/C31H32F3N5O3/c1-29(2)12-24(29)27(40)39-18-30(19-39)17-38(28(41)26-13-35-10-11-36-26)14-22(30)15-42-16-23-4-3-5-25(37-23)20-6-8-21(9-7-20)31(32,33)34/h3-11,13,22,24H,12,14-19H2,1-2H3/t22-,24+/m0/s1.
What are the key properties of [(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazine-2-carbonyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone?
[(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazine-2-carbonyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone has a molecular weight of 579.62 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazine-2-carbonyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 174313190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).