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

C19H22FN3O2 — CID 98894830

IUPAC(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
SMILESN#Cc1cc(CN2C[C@H](C(=O)NCC3CC3)[C@H]3OCC[C@H]32)ccc1F
InChIInChI=1S/C19H22FN3O2/c20-16-4-3-13(7-14(16)8-21)10-23-11-15(18-17(23)5-6-25-18)19(24)22-9-12-1-2-12/h3-4,7,12,15,17-18H,1-2,5-6,9-11H2,(H,22,24)/t15-,17+,18+/m0/s1
InChIKeyLJHGSZNTXIWTCH-CGTJXYLNSA-N
MW343.40 g/mol
LogP1.81
Rot. Bonds5

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

(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide (PubChem CID 98894830) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
PubChem CID98894830
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
SMILESN#Cc1cc(CN2C[C@H](C(=O)NCC3CC3)[C@H]3OCC[C@H]32)ccc1F
InChIInChI=1S/C19H22FN3O2/c20-16-4-3-13(7-14(16)8-21)10-23-11-15(18-17(23)5-6-25-18)19(24)22-9-12-1-2-12/h3-4,7,12,15,17-18H,1-2,5-6,9-11H2,(H,22,24)/t15-,17+,18+/m0/s1
InChIKeyLJHGSZNTXIWTCH-CGTJXYLNSA-N
XLogP1.81
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide (CID 98894830) is (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide is N#Cc1cc(CN2C[C@H](C(=O)NCC3CC3)[C@H]3OCC[C@H]32)ccc1F.
What is the InChIKey of (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The InChIKey is LJHGSZNTXIWTCH-CGTJXYLNSA-N. The full InChI is InChI=1S/C19H22FN3O2/c20-16-4-3-13(7-14(16)8-21)10-23-11-15(18-17(23)5-6-25-18)19(24)22-9-12-1-2-12/h3-4,7,12,15,17-18H,1-2,5-6,9-11H2,(H,22,24)/t15-,17+,18+/m0/s1.
What are the key properties of (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide has a molecular weight of 343.40 g/mol, XLogP of 1.81, 5 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-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide is sourced from PubChem (CID 98894830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).