(3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide

C17H18FN5O2 — CID 124781480

IUPAC(3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(NCc1cccnc1)[C@@]12COC[C@@H]1CN(c1ncc(F)cn1)C2
InChIInChI=1S/C17H18FN5O2/c18-14-6-21-16(22-7-14)23-8-13-9-25-11-17(13,10-23)15(24)20-5-12-2-1-3-19-4-12/h1-4,6-7,13H,5,8-11H2,(H,20,24)/t13-,17-/m0/s1
InChIKeyHYNMLDJTFINSPY-GUYCJALGSA-N
MW343.36 g/mol
LogP0.78
Rot. Bonds4

About (3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide

(3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 124781480) has the molecular formula C17H18FN5O2 and a molecular weight of 343.36 g/mol. Its IUPAC name is (3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
PubChem CID124781480
Molecular FormulaC17H18FN5O2
Molecular Weight343.36 g/mol
Exact Mass343.14
IUPAC Name(3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(NCc1cccnc1)[C@@]12COC[C@@H]1CN(c1ncc(F)cn1)C2
InChIInChI=1S/C17H18FN5O2/c18-14-6-21-16(22-7-14)23-8-13-9-25-11-17(13,10-23)15(24)20-5-12-2-1-3-19-4-12/h1-4,6-7,13H,5,8-11H2,(H,20,24)/t13-,17-/m0/s1
InChIKeyHYNMLDJTFINSPY-GUYCJALGSA-N
XLogP0.78
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide (CID 124781480) is (3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide is O=C(NCc1cccnc1)[C@@]12COC[C@@H]1CN(c1ncc(F)cn1)C2.
What is the InChIKey of (3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is HYNMLDJTFINSPY-GUYCJALGSA-N. The full InChI is InChI=1S/C17H18FN5O2/c18-14-6-21-16(22-7-14)23-8-13-9-25-11-17(13,10-23)15(24)20-5-12-2-1-3-19-4-12/h1-4,6-7,13H,5,8-11H2,(H,20,24)/t13-,17-/m0/s1.
What are the key properties of (3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
(3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 343.36 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 124781480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).