N-[(5R,9S)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C20H27F3N4O5 — CID 155855812

IUPACN-[(5R,9S)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@H]1CCO[C@]2(CCN(C3CCOCC3)C2)C1)c1cnccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c23-17(16-12-19-5-6-20-16)21-14-1-10-25-18(11-14)4-7-22(13-18)15-2-8-24-9-3-15;3-2(4,5)1(6)7/h5-6,12,14-15H,1-4,7-11,13H2,(H,21,23);(H,6,7)/t14-,18+;/m0./s1
InChIKeyBGSVGRHNRVSCKS-QLOBERJESA-N
MW460.45 g/mol
LogP1.64
Rot. Bonds3

About N-[(5R,9S)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

N-[(5R,9S)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155855812) has the molecular formula C20H27F3N4O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is N-[(5R,9S)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(5R,9S)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155855812
Molecular FormulaC20H27F3N4O5
Molecular Weight460.45 g/mol
Exact Mass460.19
IUPAC NameN-[(5R,9S)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@H]1CCO[C@]2(CCN(C3CCOCC3)C2)C1)c1cnccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c23-17(16-12-19-5-6-20-16)21-14-1-10-25-18(11-14)4-7-22(13-18)15-2-8-24-9-3-15;3-2(4,5)1(6)7/h5-6,12,14-15H,1-4,7-11,13H2,(H,21,23);(H,6,7)/t14-,18+;/m0./s1
InChIKeyBGSVGRHNRVSCKS-QLOBERJESA-N
XLogP1.64
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5R,9S)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(5R,9S)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155855812) is N-[(5R,9S)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(5R,9S)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(5R,9S)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@H]1CCO[C@]2(CCN(C3CCOCC3)C2)C1)c1cnccn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(5R,9S)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BGSVGRHNRVSCKS-QLOBERJESA-N. The full InChI is InChI=1S/C18H26N4O3.C2HF3O2/c23-17(16-12-19-5-6-20-16)21-14-1-10-25-18(11-14)4-7-22(13-18)15-2-8-24-9-3-15;3-2(4,5)1(6)7/h5-6,12,14-15H,1-4,7-11,13H2,(H,21,23);(H,6,7)/t14-,18+;/m0./s1.
What are the key properties of N-[(5R,9S)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[(5R,9S)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 460.45 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,9S)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).