[(2S,4R)-1-[5-(1-aminoethyl)furan-2-carbonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone

C28H29F2N3O3 — CID 67175926

IUPAC[(2S,4R)-1-[5-(1-aminoethyl)furan-2-carbonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
SMILESCC(N)c1ccc(C(=O)N2C[C@@H](c3ccc(F)cc3)C[C@H]2C(=O)N2CC[C@H](c3ccc(F)cc3)C2)o1
InChIInChI=1S/C28H29F2N3O3/c1-17(31)25-10-11-26(36-25)28(35)33-16-21(19-4-8-23(30)9-5-19)14-24(33)27(34)32-13-12-20(15-32)18-2-6-22(29)7-3-18/h2-11,17,20-21,24H,12-16,31H2,1H3/t17?,20-,21-,24-/m0/s1
InChIKeyVHMZOJRHZVINBM-DCJOIIELSA-N
MW493.55 g/mol
LogP4.59
Rot. Bonds5

About [(2S,4R)-1-[5-(1-aminoethyl)furan-2-carbonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone

[(2S,4R)-1-[5-(1-aminoethyl)furan-2-carbonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone (PubChem CID 67175926) has the molecular formula C28H29F2N3O3 and a molecular weight of 493.55 g/mol. Its IUPAC name is [(2S,4R)-1-[5-(1-aminoethyl)furan-2-carbonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-1-[5-(1-aminoethyl)furan-2-carbonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
PubChem CID67175926
Molecular FormulaC28H29F2N3O3
Molecular Weight493.55 g/mol
Exact Mass493.22
IUPAC Name[(2S,4R)-1-[5-(1-aminoethyl)furan-2-carbonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
SMILESCC(N)c1ccc(C(=O)N2C[C@@H](c3ccc(F)cc3)C[C@H]2C(=O)N2CC[C@H](c3ccc(F)cc3)C2)o1
InChIInChI=1S/C28H29F2N3O3/c1-17(31)25-10-11-26(36-25)28(35)33-16-21(19-4-8-23(30)9-5-19)14-24(33)27(34)32-13-12-20(15-32)18-2-6-22(29)7-3-18/h2-11,17,20-21,24H,12-16,31H2,1H3/t17?,20-,21-,24-/m0/s1
InChIKeyVHMZOJRHZVINBM-DCJOIIELSA-N
XLogP4.59
TPSA79.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[5-(1-aminoethyl)furan-2-carbonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(2S,4R)-1-[5-(1-aminoethyl)furan-2-carbonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone (CID 67175926) is [(2S,4R)-1-[5-(1-aminoethyl)furan-2-carbonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(2S,4R)-1-[5-(1-aminoethyl)furan-2-carbonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(2S,4R)-1-[5-(1-aminoethyl)furan-2-carbonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone is CC(N)c1ccc(C(=O)N2C[C@@H](c3ccc(F)cc3)C[C@H]2C(=O)N2CC[C@H](c3ccc(F)cc3)C2)o1.
What is the InChIKey of [(2S,4R)-1-[5-(1-aminoethyl)furan-2-carbonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
The InChIKey is VHMZOJRHZVINBM-DCJOIIELSA-N. The full InChI is InChI=1S/C28H29F2N3O3/c1-17(31)25-10-11-26(36-25)28(35)33-16-21(19-4-8-23(30)9-5-19)14-24(33)27(34)32-13-12-20(15-32)18-2-6-22(29)7-3-18/h2-11,17,20-21,24H,12-16,31H2,1H3/t17?,20-,21-,24-/m0/s1.
What are the key properties of [(2S,4R)-1-[5-(1-aminoethyl)furan-2-carbonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
[(2S,4R)-1-[5-(1-aminoethyl)furan-2-carbonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone has a molecular weight of 493.55 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-[5-(1-aminoethyl)furan-2-carbonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 67175926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).