(2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide

C18H20FN5O2 — CID 98811082

IUPAC(2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1C[C@@H]2CCN(c3ncc(F)cn3)C[C@@H]2O1
InChIInChI=1S/C18H20FN5O2/c19-14-9-22-18(23-10-14)24-5-3-13-6-15(26-16(13)11-24)17(25)21-8-12-2-1-4-20-7-12/h1-2,4,7,9-10,13,15-16H,3,5-6,8,11H2,(H,21,25)/t13-,15-,16-/m0/s1
InChIKeyVOOCWIMBBYGAGQ-BPUTZDHNSA-N
MW357.39 g/mol
LogP1.31
Rot. Bonds4

About (2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide

(2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide (PubChem CID 98811082) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is (2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
PubChem CID98811082
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name(2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1C[C@@H]2CCN(c3ncc(F)cn3)C[C@@H]2O1
InChIInChI=1S/C18H20FN5O2/c19-14-9-22-18(23-10-14)24-5-3-13-6-15(26-16(13)11-24)17(25)21-8-12-2-1-4-20-7-12/h1-2,4,7,9-10,13,15-16H,3,5-6,8,11H2,(H,21,25)/t13-,15-,16-/m0/s1
InChIKeyVOOCWIMBBYGAGQ-BPUTZDHNSA-N
XLogP1.31
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of (2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide (CID 98811082) is (2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for (2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide is O=C(NCc1cccnc1)[C@@H]1C[C@@H]2CCN(c3ncc(F)cn3)C[C@@H]2O1.
What is the InChIKey of (2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The InChIKey is VOOCWIMBBYGAGQ-BPUTZDHNSA-N. The full InChI is InChI=1S/C18H20FN5O2/c19-14-9-22-18(23-10-14)24-5-3-13-6-15(26-16(13)11-24)17(25)21-8-12-2-1-4-20-7-12/h1-2,4,7,9-10,13,15-16H,3,5-6,8,11H2,(H,21,25)/t13-,15-,16-/m0/s1.
What are the key properties of (2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
(2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide has a molecular weight of 357.39 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 98811082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).