N-[(3S,3aS,7aS)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C20H27F3N4O5 — CID 155829329

IUPACN-[(3S,3aS,7aS)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@H]1CN(CC2CCOCC2)[C@H]2CCCO[C@@H]12)c1cnccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c23-18(14-10-19-5-6-20-14)21-15-12-22(11-13-3-8-24-9-4-13)16-2-1-7-25-17(15)16;3-2(4,5)1(6)7/h5-6,10,13,15-17H,1-4,7-9,11-12H2,(H,21,23);(H,6,7)/t15-,16-,17-;/m0./s1
InChIKeyQXTVYWKLVPVTAA-FRKSIBALSA-N
MW460.45 g/mol
LogP1.50
Rot. Bonds4

About N-[(3S,3aS,7aS)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

N-[(3S,3aS,7aS)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155829329) has the molecular formula C20H27F3N4O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is N-[(3S,3aS,7aS)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S,3aS,7aS)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155829329
Molecular FormulaC20H27F3N4O5
Molecular Weight460.45 g/mol
Exact Mass460.19
IUPAC NameN-[(3S,3aS,7aS)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@H]1CN(CC2CCOCC2)[C@H]2CCCO[C@@H]12)c1cnccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c23-18(14-10-19-5-6-20-14)21-15-12-22(11-13-3-8-24-9-4-13)16-2-1-7-25-17(15)16;3-2(4,5)1(6)7/h5-6,10,13,15-17H,1-4,7-9,11-12H2,(H,21,23);(H,6,7)/t15-,16-,17-;/m0./s1
InChIKeyQXTVYWKLVPVTAA-FRKSIBALSA-N
XLogP1.50
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3S,3aS,7aS)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Rel-N-((3R,3Ar,7As)-Octahydropyrano[3,2-B]Pyrrol-3-Yl)Pyrazine-2-Carboxamide
CID 124233981
N-[(3R,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;hydrochloride
CID 127021158
[(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 127021320
[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022035
N-[(4aS,8R,8aS)-6-cyclopentyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127023101
N-[(4aS,8R,8aS)-6-(2-methoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127024036
N-[(3S,3aS,7aS)-1-(1-fluorocyclopropanecarbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide
CID 131683226
[2-(Oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155826867
N-[(3S,3aR,7aR)-1-(oxolan-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155827567
N-[(4aS,8R,8aS)-6-(cyclopropylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155827983
[3-(Dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155828671
N-[(4aS,8R,8aS)-6-propyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155828905

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aS,7aS)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S,3aS,7aS)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155829329) is N-[(3S,3aS,7aS)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S,3aS,7aS)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S,3aS,7aS)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@H]1CN(CC2CCOCC2)[C@H]2CCCO[C@@H]12)c1cnccn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S,3aS,7aS)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QXTVYWKLVPVTAA-FRKSIBALSA-N. The full InChI is InChI=1S/C18H26N4O3.C2HF3O2/c23-18(14-10-19-5-6-20-14)21-15-12-22(11-13-3-8-24-9-4-13)16-2-1-7-25-17(15)16;3-2(4,5)1(6)7/h5-6,10,13,15-17H,1-4,7-9,11-12H2,(H,21,23);(H,6,7)/t15-,16-,17-;/m0./s1.
What are the key properties of N-[(3S,3aS,7aS)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3S,3aS,7aS)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 460.45 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aS,7aS)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).