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

C31H34F3N5O2 — CID 170757667

IUPAC[(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazin-2-ylmethyl)-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(Cc3cnccn3)C[C@H]2COCc2cccc(-c3ccc(C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C31H34F3N5O2/c1-29(2)12-26(29)28(40)39-19-30(20-39)18-38(15-25-13-35-10-11-36-25)14-23(30)16-41-17-24-4-3-5-27(37-24)21-6-8-22(9-7-21)31(32,33)34/h3-11,13,23,26H,12,14-20H2,1-2H3/t23-,26+/m0/s1
InChIKeyQBPCTFULATZYGF-JYFHCDHNSA-N
MW565.64 g/mol
LogP5.08
Rot. Bonds8

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

[(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazin-2-ylmethyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone (PubChem CID 170757667) has the molecular formula C31H34F3N5O2 and a molecular weight of 565.64 g/mol. Its IUPAC name is [(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazin-2-ylmethyl)-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-(pyrazin-2-ylmethyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone
PubChem CID170757667
Molecular FormulaC31H34F3N5O2
Molecular Weight565.64 g/mol
Exact Mass565.27
IUPAC Name[(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazin-2-ylmethyl)-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(Cc3cnccn3)C[C@H]2COCc2cccc(-c3ccc(C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C31H34F3N5O2/c1-29(2)12-26(29)28(40)39-19-30(20-39)18-38(15-25-13-35-10-11-36-25)14-23(30)16-41-17-24-4-3-5-27(37-24)21-6-8-22(9-7-21)31(32,33)34/h3-11,13,23,26H,12,14-20H2,1-2H3/t23-,26+/m0/s1
InChIKeyQBPCTFULATZYGF-JYFHCDHNSA-N
XLogP5.08
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazin-2-ylmethyl)-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-(pyrazin-2-ylmethyl)-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-(pyrazin-2-ylmethyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone (CID 170757667) is [(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazin-2-ylmethyl)-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-(pyrazin-2-ylmethyl)-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-(pyrazin-2-ylmethyl)-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(Cc3cnccn3)C[C@H]2COCc2cccc(-c3ccc(C(F)(F)F)cc3)n2)C1.
What is the InChIKey of [(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazin-2-ylmethyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone?
The InChIKey is QBPCTFULATZYGF-JYFHCDHNSA-N. The full InChI is InChI=1S/C31H34F3N5O2/c1-29(2)12-26(29)28(40)39-19-30(20-39)18-38(15-25-13-35-10-11-36-25)14-23(30)16-41-17-24-4-3-5-27(37-24)21-6-8-22(9-7-21)31(32,33)34/h3-11,13,23,26H,12,14-20H2,1-2H3/t23-,26+/m0/s1.
What are the key properties of [(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazin-2-ylmethyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone?
[(1S)-2,2-dimethylcyclopropyl]-[(5S)-7-(pyrazin-2-ylmethyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone has a molecular weight of 565.64 g/mol, XLogP of 5.08, 8 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-(pyrazin-2-ylmethyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 170757667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).