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

C18H25F3N4O4 — CID 155828905

IUPACN-[(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
SMILESCCCN1C[C@@H]2CCCO[C@@H]2[C@H](NC(=O)c2cnccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-2-7-20-10-12-4-3-8-22-15(12)14(11-20)19-16(21)13-9-17-5-6-18-13;3-2(4,5)1(6)7/h5-6,9,12,14-15H,2-4,7-8,10-11H2,1H3,(H,19,21);(H,6,7)/t12-,14+,15-;/m0./s1
InChIKeyQZXYJWIBGYPRPC-DWGNNRDYSA-N
MW418.42 g/mol
LogP1.73
Rot. Bonds4

About 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

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 (PubChem CID 155828905) has the molecular formula C18H25F3N4O4 and a molecular weight of 418.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID155828905
Molecular FormulaC18H25F3N4O4
Molecular Weight418.42 g/mol
Exact Mass418.18
IUPAC NameN-[(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
SMILESCCCN1C[C@@H]2CCCO[C@@H]2[C@H](NC(=O)c2cnccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-2-7-20-10-12-4-3-8-22-15(12)14(11-20)19-16(21)13-9-17-5-6-18-13;3-2(4,5)1(6)7/h5-6,9,12,14-15H,2-4,7-8,10-11H2,1H3,(H,19,21);(H,6,7)/t12-,14+,15-;/m0./s1
InChIKeyQZXYJWIBGYPRPC-DWGNNRDYSA-N
XLogP1.73
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN1C[C@@H]2CCCO[C@@H]2[C@H](NC(=O)c2cnccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is QZXYJWIBGYPRPC-DWGNNRDYSA-N. The full InChI is InChI=1S/C16H24N4O2.C2HF3O2/c1-2-7-20-10-12-4-3-8-22-15(12)14(11-20)19-16(21)13-9-17-5-6-18-13;3-2(4,5)1(6)7/h5-6,9,12,14-15H,2-4,7-8,10-11H2,1H3,(H,19,21);(H,6,7)/t12-,14+,15-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 418.42 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155828905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).