(3S,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide

C16H17FN4O2S — CID 124781142

IUPAC(3S,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide
SMILESO=C(NCc1cccs1)[C@@H]1CO[C@H]2CN(c3ncc(F)cn3)C[C@H]21
InChIInChI=1S/C16H17FN4O2S/c17-10-4-19-16(20-5-10)21-7-12-13(9-23-14(12)8-21)15(22)18-6-11-2-1-3-24-11/h1-5,12-14H,6-9H2,(H,18,22)/t12-,13+,14-/m0/s1
InChIKeyBGZATKXDFMESFP-MJBXVCDLSA-N
MW348.40 g/mol
LogP1.44
Rot. Bonds4

About (3S,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide

(3S,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide (PubChem CID 124781142) has the molecular formula C16H17FN4O2S and a molecular weight of 348.40 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide
PubChem CID124781142
Molecular FormulaC16H17FN4O2S
Molecular Weight348.40 g/mol
Exact Mass348.11
IUPAC Name(3S,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide
SMILESO=C(NCc1cccs1)[C@@H]1CO[C@H]2CN(c3ncc(F)cn3)C[C@H]21
InChIInChI=1S/C16H17FN4O2S/c17-10-4-19-16(20-5-10)21-7-12-13(9-23-14(12)8-21)15(22)18-6-11-2-1-3-24-11/h1-5,12-14H,6-9H2,(H,18,22)/t12-,13+,14-/m0/s1
InChIKeyBGZATKXDFMESFP-MJBXVCDLSA-N
XLogP1.44
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 ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide (CID 124781142) is (3S,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide is O=C(NCc1cccs1)[C@@H]1CO[C@H]2CN(c3ncc(F)cn3)C[C@H]21.
What is the InChIKey of (3S,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide?
The InChIKey is BGZATKXDFMESFP-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H17FN4O2S/c17-10-4-19-16(20-5-10)21-7-12-13(9-23-14(12)8-21)15(22)18-6-11-2-1-3-24-11/h1-5,12-14H,6-9H2,(H,18,22)/t12-,13+,14-/m0/s1.
What are the key properties of (3S,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide?
(3S,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide is sourced from PubChem (CID 124781142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).