(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide

C17H19FN6O2 — CID 97388414

IUPAC(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESO=C(Nc1cnccn1)[C@H]1CO[C@H]2CCN(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C17H19FN6O2/c18-13-6-21-17(22-7-13)24-4-1-14-11(9-24)5-12(10-26-14)16(25)23-15-8-19-2-3-20-15/h2-3,6-8,11-12,14H,1,4-5,9-10H2,(H,20,23,25)/t11-,12-,14+/m1/s1
InChIKeyBKNKKEUQZVMIIH-BZPMIXESSA-N
MW358.38 g/mol
LogP1.28
Rot. Bonds3

About (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide

(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (PubChem CID 97388414) has the molecular formula C17H19FN6O2 and a molecular weight of 358.38 g/mol. Its IUPAC name is (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
PubChem CID97388414
Molecular FormulaC17H19FN6O2
Molecular Weight358.38 g/mol
Exact Mass358.16
IUPAC Name(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESO=C(Nc1cnccn1)[C@H]1CO[C@H]2CCN(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C17H19FN6O2/c18-13-6-21-17(22-7-13)24-4-1-14-11(9-24)5-12(10-26-14)16(25)23-15-8-19-2-3-20-15/h2-3,6-8,11-12,14H,1,4-5,9-10H2,(H,20,23,25)/t11-,12-,14+/m1/s1
InChIKeyBKNKKEUQZVMIIH-BZPMIXESSA-N
XLogP1.28
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The IUPAC name of (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (CID 97388414) is (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide.
What is the SMILES notation for (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The canonical SMILES for (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is O=C(Nc1cnccn1)[C@H]1CO[C@H]2CCN(c3ncc(F)cn3)C[C@H]2C1.
What is the InChIKey of (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The InChIKey is BKNKKEUQZVMIIH-BZPMIXESSA-N. The full InChI is InChI=1S/C17H19FN6O2/c18-13-6-21-17(22-7-13)24-4-1-14-11(9-24)5-12(10-26-14)16(25)23-15-8-19-2-3-20-15/h2-3,6-8,11-12,14H,1,4-5,9-10H2,(H,20,23,25)/t11-,12-,14+/m1/s1.
What are the key properties of (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide has a molecular weight of 358.38 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 97388414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).