(4R,4aS,8aR)-6-[(1-ethylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;formic acid

C21H30N6O6 — CID 155876698

IUPAC(4R,4aS,8aR)-6-[(1-ethylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;formic acid
SMILESCCn1cc(CN2CC[C@H]3OCC[C@@H](C(=O)Nc4cnccn4)[C@H]3C2)cn1.O=CO.O=CO
InChIInChI=1S/C19H26N6O2.2CH2O2/c1-2-25-12-14(9-22-25)11-24-7-3-17-16(13-24)15(4-8-27-17)19(26)23-18-10-20-5-6-21-18;2*2-1-3/h5-6,9-10,12,15-17H,2-4,7-8,11,13H2,1H3,(H,21,23,26);2*1H,(H,2,3)/t15-,16-,17-;;/m1../s1
InChIKeyRGWFHZIIDPSVQK-HYVHFNLTSA-N
MW462.51 g/mol
LogP0.96
Rot. Bonds5

About (4R,4aS,8aR)-6-[(1-ethylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;formic acid

(4R,4aS,8aR)-6-[(1-ethylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;formic acid (PubChem CID 155876698) has the molecular formula C21H30N6O6 and a molecular weight of 462.51 g/mol. Its IUPAC name is (4R,4aS,8aR)-6-[(1-ethylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;formic acid.

Molecular Properties

Compound Name(4R,4aS,8aR)-6-[(1-ethylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;formic acid
PubChem CID155876698
Molecular FormulaC21H30N6O6
Molecular Weight462.51 g/mol
Exact Mass462.22
IUPAC Name(4R,4aS,8aR)-6-[(1-ethylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;formic acid
SMILESCCn1cc(CN2CC[C@H]3OCC[C@@H](C(=O)Nc4cnccn4)[C@H]3C2)cn1.O=CO.O=CO
InChIInChI=1S/C19H26N6O2.2CH2O2/c1-2-25-12-14(9-22-25)11-24-7-3-17-16(13-24)15(4-8-27-17)19(26)23-18-10-20-5-6-21-18;2*2-1-3/h5-6,9-10,12,15-17H,2-4,7-8,11,13H2,1H3,(H,21,23,26);2*1H,(H,2,3)/t15-,16-,17-;;/m1../s1
InChIKeyRGWFHZIIDPSVQK-HYVHFNLTSA-N
XLogP0.96
TPSA159.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aR)-6-[(1-ethylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;formic acid?
The IUPAC name of (4R,4aS,8aR)-6-[(1-ethylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;formic acid (CID 155876698) is (4R,4aS,8aR)-6-[(1-ethylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;formic acid.
What is the SMILES notation for (4R,4aS,8aR)-6-[(1-ethylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;formic acid?
The canonical SMILES for (4R,4aS,8aR)-6-[(1-ethylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;formic acid is CCn1cc(CN2CC[C@H]3OCC[C@@H](C(=O)Nc4cnccn4)[C@H]3C2)cn1.O=CO.O=CO.
What is the InChIKey of (4R,4aS,8aR)-6-[(1-ethylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;formic acid?
The InChIKey is RGWFHZIIDPSVQK-HYVHFNLTSA-N. The full InChI is InChI=1S/C19H26N6O2.2CH2O2/c1-2-25-12-14(9-22-25)11-24-7-3-17-16(13-24)15(4-8-27-17)19(26)23-18-10-20-5-6-21-18;2*2-1-3/h5-6,9-10,12,15-17H,2-4,7-8,11,13H2,1H3,(H,21,23,26);2*1H,(H,2,3)/t15-,16-,17-;;/m1../s1.
What are the key properties of (4R,4aS,8aR)-6-[(1-ethylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;formic acid?
(4R,4aS,8aR)-6-[(1-ethylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;formic acid has a molecular weight of 462.51 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aR)-6-[(1-ethylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;formic acid is sourced from PubChem (CID 155876698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).