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

C18H20FN5O2 — CID 97461467

IUPAC(3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCc1ccccn1)[C@@H]1CC[C@@H]2[C@@H](CCN2c2ncc(F)cn2)O1
InChIInChI=1S/C18H20FN5O2/c19-12-9-22-18(23-10-12)24-8-6-15-14(24)4-5-16(26-15)17(25)21-11-13-3-1-2-7-20-13/h1-3,7,9-10,14-16H,4-6,8,11H2,(H,21,25)/t14-,15-,16+/m1/s1
InChIKeyZUJUSEIGRNAJCJ-OAGGEKHMSA-N
MW357.39 g/mol
LogP1.45
Rot. Bonds4

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

(3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 97461467) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is (3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID97461467
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name(3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCc1ccccn1)[C@@H]1CC[C@@H]2[C@@H](CCN2c2ncc(F)cn2)O1
InChIInChI=1S/C18H20FN5O2/c19-12-9-22-18(23-10-12)24-8-6-15-14(24)4-5-16(26-15)17(25)21-11-13-3-1-2-7-20-13/h1-3,7,9-10,14-16H,4-6,8,11H2,(H,21,25)/t14-,15-,16+/m1/s1
InChIKeyZUJUSEIGRNAJCJ-OAGGEKHMSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 97461467) is (3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is O=C(NCc1ccccn1)[C@@H]1CC[C@@H]2[C@@H](CCN2c2ncc(F)cn2)O1.
What is the InChIKey of (3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is ZUJUSEIGRNAJCJ-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H20FN5O2/c19-12-9-22-18(23-10-12)24-8-6-15-14(24)4-5-16(26-15)17(25)21-11-13-3-1-2-7-20-13/h1-3,7,9-10,14-16H,4-6,8,11H2,(H,21,25)/t14-,15-,16+/m1/s1.
What are the key properties of (3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 357.39 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,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 97461467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).