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

C16H17FN4O2S — CID 97422304

IUPAC(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(NCc1cccs1)[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2
InChIInChI=1S/C16H17FN4O2S/c17-12-4-19-15(20-5-12)21-7-11-8-23-10-16(11,9-21)14(22)18-6-13-2-1-3-24-13/h1-5,11H,6-10H2,(H,18,22)/t11-,16-/m1/s1
InChIKeySXCDJTIZJHZEFS-BDJLRTHQSA-N
MW348.40 g/mol
LogP1.45
Rot. Bonds4

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

(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 97422304) has the molecular formula C16H17FN4O2S and a molecular weight of 348.40 g/mol. Its IUPAC name is (3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
PubChem CID97422304
Molecular FormulaC16H17FN4O2S
Molecular Weight348.40 g/mol
Exact Mass348.11
IUPAC Name(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(NCc1cccs1)[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2
InChIInChI=1S/C16H17FN4O2S/c17-12-4-19-15(20-5-12)21-7-11-8-23-10-16(11,9-21)14(22)18-6-13-2-1-3-24-13/h1-5,11H,6-10H2,(H,18,22)/t11-,16-/m1/s1
InChIKeySXCDJTIZJHZEFS-BDJLRTHQSA-N
XLogP1.45
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide (CID 97422304) is (3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide is O=C(NCc1cccs1)[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2.
What is the InChIKey of (3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is SXCDJTIZJHZEFS-BDJLRTHQSA-N. The full InChI is InChI=1S/C16H17FN4O2S/c17-12-4-19-15(20-5-12)21-7-11-8-23-10-16(11,9-21)14(22)18-6-13-2-1-3-24-13/h1-5,11H,6-10H2,(H,18,22)/t11-,16-/m1/s1.
What are the key properties of (3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 97422304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).