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

C31H34F3N5O3 — CID 170757278

IUPAC[(1S)-2,2-dimethylcyclopropyl]-[7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine
SMILESCC1(C)C[C@@H]1C(=O)N1CC2(CCN(C(=O)c3cnccn3)C2)C1.COCc1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H22N4O2.C14H12F3NO/c1-16(2)7-12(16)14(22)21-10-17(11-21)3-6-20(9-17)15(23)13-8-18-4-5-19-13;1-19-9-12-3-2-4-13(18-12)10-5-7-11(8-6-10)14(15,16)17/h4-5,8,12H,3,6-7,9-11H2,1-2H3;2-8H,9H2,1H3/t12-;/m1./s1
InChIKeyKRTCJKBJYWZSRO-UTONKHPSSA-N
MW581.64 g/mol
LogP5.11
Rot. Bonds5

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

[(1S)-2,2-dimethylcyclopropyl]-[7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine (PubChem CID 170757278) has the molecular formula C31H34F3N5O3 and a molecular weight of 581.64 g/mol. Its IUPAC name is [(1S)-2,2-dimethylcyclopropyl]-[7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine.

Molecular Properties

Compound Name[(1S)-2,2-dimethylcyclopropyl]-[7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine
PubChem CID170757278
Molecular FormulaC31H34F3N5O3
Molecular Weight581.64 g/mol
Exact Mass581.26
IUPAC Name[(1S)-2,2-dimethylcyclopropyl]-[7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine
SMILESCC1(C)C[C@@H]1C(=O)N1CC2(CCN(C(=O)c3cnccn3)C2)C1.COCc1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H22N4O2.C14H12F3NO/c1-16(2)7-12(16)14(22)21-10-17(11-21)3-6-20(9-17)15(23)13-8-18-4-5-19-13;1-19-9-12-3-2-4-13(18-12)10-5-7-11(8-6-10)14(15,16)17/h4-5,8,12H,3,6-7,9-11H2,1-2H3;2-8H,9H2,1H3/t12-;/m1./s1
InChIKeyKRTCJKBJYWZSRO-UTONKHPSSA-N
XLogP5.11
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-dimethylcyclopropyl]-[7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine?
The IUPAC name of [(1S)-2,2-dimethylcyclopropyl]-[7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine (CID 170757278) is [(1S)-2,2-dimethylcyclopropyl]-[7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine.
What is the SMILES notation for [(1S)-2,2-dimethylcyclopropyl]-[7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine?
The canonical SMILES for [(1S)-2,2-dimethylcyclopropyl]-[7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine is CC1(C)C[C@@H]1C(=O)N1CC2(CCN(C(=O)c3cnccn3)C2)C1.COCc1cccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of [(1S)-2,2-dimethylcyclopropyl]-[7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine?
The InChIKey is KRTCJKBJYWZSRO-UTONKHPSSA-N. The full InChI is InChI=1S/C17H22N4O2.C14H12F3NO/c1-16(2)7-12(16)14(22)21-10-17(11-21)3-6-20(9-17)15(23)13-8-18-4-5-19-13;1-19-9-12-3-2-4-13(18-12)10-5-7-11(8-6-10)14(15,16)17/h4-5,8,12H,3,6-7,9-11H2,1-2H3;2-8H,9H2,1H3/t12-;/m1./s1.
What are the key properties of [(1S)-2,2-dimethylcyclopropyl]-[7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine?
[(1S)-2,2-dimethylcyclopropyl]-[7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine has a molecular weight of 581.64 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-dimethylcyclopropyl]-[7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine is sourced from PubChem (CID 170757278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).