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

C18H20FN5O2 — CID 97366434

IUPAC(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESO=C(Nc1cccnc1)[C@H]1CO[C@H]2CCN(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C18H20FN5O2/c19-14-7-21-18(22-8-14)24-5-3-16-12(10-24)6-13(11-26-16)17(25)23-15-2-1-4-20-9-15/h1-2,4,7-9,12-13,16H,3,5-6,10-11H2,(H,23,25)/t12-,13-,16+/m1/s1
InChIKeyHXHIKSWHKSRGDU-IOASZLSFSA-N
MW357.39 g/mol
LogP1.88
Rot. Bonds3

About (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyridin-3-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-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (PubChem CID 97366434) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyridin-3-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-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
PubChem CID97366434
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESO=C(Nc1cccnc1)[C@H]1CO[C@H]2CCN(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C18H20FN5O2/c19-14-7-21-18(22-8-14)24-5-3-16-12(10-24)6-13(11-26-16)17(25)23-15-2-1-4-20-9-15/h1-2,4,7-9,12-13,16H,3,5-6,10-11H2,(H,23,25)/t12-,13-,16+/m1/s1
InChIKeyHXHIKSWHKSRGDU-IOASZLSFSA-N
XLogP1.88
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyridin-3-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-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (CID 97366434) is (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyridin-3-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-pyridin-3-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-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is O=C(Nc1cccnc1)[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-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The InChIKey is HXHIKSWHKSRGDU-IOASZLSFSA-N. The full InChI is InChI=1S/C18H20FN5O2/c19-14-7-21-18(22-8-14)24-5-3-16-12(10-24)6-13(11-26-16)17(25)23-15-2-1-4-20-9-15/h1-2,4,7-9,12-13,16H,3,5-6,10-11H2,(H,23,25)/t12-,13-,16+/m1/s1.
What are the key properties of (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyridin-3-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-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide has a molecular weight of 357.39 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 97366434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).