(3aR,7S,7aR)-2-(5-fluoropyrimidin-2-yl)-N-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide

C17H19FN4O3 — CID 97362633

IUPAC(3aR,7S,7aR)-2-(5-fluoropyrimidin-2-yl)-N-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
SMILESO=C(NCc1ccco1)[C@@H]1COC[C@H]2CN(c3ncc(F)cn3)C[C@H]21
InChIInChI=1S/C17H19FN4O3/c18-12-4-20-17(21-5-12)22-7-11-9-24-10-15(14(11)8-22)16(23)19-6-13-2-1-3-25-13/h1-5,11,14-15H,6-10H2,(H,19,23)/t11-,14-,15-/m1/s1
InChIKeyAGTQTJLGVSWIED-KCPJHIHWSA-N
MW346.36 g/mol
LogP1.22
Rot. Bonds4

About (3aR,7S,7aR)-2-(5-fluoropyrimidin-2-yl)-N-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide

(3aR,7S,7aR)-2-(5-fluoropyrimidin-2-yl)-N-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide (PubChem CID 97362633) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is (3aR,7S,7aR)-2-(5-fluoropyrimidin-2-yl)-N-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide.

Molecular Properties

Compound Name(3aR,7S,7aR)-2-(5-fluoropyrimidin-2-yl)-N-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
PubChem CID97362633
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name(3aR,7S,7aR)-2-(5-fluoropyrimidin-2-yl)-N-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
SMILESO=C(NCc1ccco1)[C@@H]1COC[C@H]2CN(c3ncc(F)cn3)C[C@H]21
InChIInChI=1S/C17H19FN4O3/c18-12-4-20-17(21-5-12)22-7-11-9-24-10-15(14(11)8-22)16(23)19-6-13-2-1-3-25-13/h1-5,11,14-15H,6-10H2,(H,19,23)/t11-,14-,15-/m1/s1
InChIKeyAGTQTJLGVSWIED-KCPJHIHWSA-N
XLogP1.22
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,7S,7aR)-2-(5-fluoropyrimidin-2-yl)-N-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aR)-2-(5-fluoropyrimidin-2-yl)-N-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The IUPAC name of (3aR,7S,7aR)-2-(5-fluoropyrimidin-2-yl)-N-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide (CID 97362633) is (3aR,7S,7aR)-2-(5-fluoropyrimidin-2-yl)-N-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide.
What is the SMILES notation for (3aR,7S,7aR)-2-(5-fluoropyrimidin-2-yl)-N-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The canonical SMILES for (3aR,7S,7aR)-2-(5-fluoropyrimidin-2-yl)-N-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide is O=C(NCc1ccco1)[C@@H]1COC[C@H]2CN(c3ncc(F)cn3)C[C@H]21.
What is the InChIKey of (3aR,7S,7aR)-2-(5-fluoropyrimidin-2-yl)-N-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The InChIKey is AGTQTJLGVSWIED-KCPJHIHWSA-N. The full InChI is InChI=1S/C17H19FN4O3/c18-12-4-20-17(21-5-12)22-7-11-9-24-10-15(14(11)8-22)16(23)19-6-13-2-1-3-25-13/h1-5,11,14-15H,6-10H2,(H,19,23)/t11-,14-,15-/m1/s1.
What are the key properties of (3aR,7S,7aR)-2-(5-fluoropyrimidin-2-yl)-N-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
(3aR,7S,7aR)-2-(5-fluoropyrimidin-2-yl)-N-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide has a molecular weight of 346.36 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aR)-2-(5-fluoropyrimidin-2-yl)-N-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide is sourced from PubChem (CID 97362633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).