(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide

C18H22FN3O2 — CID 98894645

IUPAC(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
SMILESCC(C)NC(=O)[C@H]1CN(Cc2ccc(F)c(C#N)c2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C18H22FN3O2/c1-11(2)21-18(23)14-10-22(16-5-6-24-17(14)16)9-12-3-4-15(19)13(7-12)8-20/h3-4,7,11,14,16-17H,5-6,9-10H2,1-2H3,(H,21,23)/t14-,16+,17+/m0/s1
InChIKeyHPOCAFSKLGXXEJ-USXIJHARSA-N
MW331.39 g/mol
LogP1.81
Rot. Bonds4

About (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide

(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide (PubChem CID 98894645) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide.

Molecular Properties

Compound Name(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
PubChem CID98894645
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
SMILESCC(C)NC(=O)[C@H]1CN(Cc2ccc(F)c(C#N)c2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C18H22FN3O2/c1-11(2)21-18(23)14-10-22(16-5-6-24-17(14)16)9-12-3-4-15(19)13(7-12)8-20/h3-4,7,11,14,16-17H,5-6,9-10H2,1-2H3,(H,21,23)/t14-,16+,17+/m0/s1
InChIKeyHPOCAFSKLGXXEJ-USXIJHARSA-N
XLogP1.81
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The IUPAC name of (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide (CID 98894645) is (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide.
What is the SMILES notation for (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The canonical SMILES for (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide is CC(C)NC(=O)[C@H]1CN(Cc2ccc(F)c(C#N)c2)[C@@H]2CCO[C@H]12.
What is the InChIKey of (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The InChIKey is HPOCAFSKLGXXEJ-USXIJHARSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-11(2)21-18(23)14-10-22(16-5-6-24-17(14)16)9-12-3-4-15(19)13(7-12)8-20/h3-4,7,11,14,16-17H,5-6,9-10H2,1-2H3,(H,21,23)/t14-,16+,17+/m0/s1.
What are the key properties of (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide has a molecular weight of 331.39 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide is sourced from PubChem (CID 98894645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).