[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone

C21H24FN3O2 — CID 172659164

IUPAC[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone
SMILESNCCc1ccc(Oc2ccc(F)c(C(=O)N3C[C@@H]4CCN[C@@H]4C3)c2)cc1
InChIInChI=1S/C21H24FN3O2/c22-19-6-5-17(27-16-3-1-14(2-4-16)7-9-23)11-18(19)21(26)25-12-15-8-10-24-20(15)13-25/h1-6,11,15,20,24H,7-10,12-13,23H2/t15-,20+/m0/s1
InChIKeySVQOMVMHZCAGIE-MGPUTAFESA-N
MW369.44 g/mol
LogP2.55
Rot. Bonds5

About [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone

[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone (PubChem CID 172659164) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone.

Molecular Properties

Compound Name[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone
PubChem CID172659164
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone
SMILESNCCc1ccc(Oc2ccc(F)c(C(=O)N3C[C@@H]4CCN[C@@H]4C3)c2)cc1
InChIInChI=1S/C21H24FN3O2/c22-19-6-5-17(27-16-3-1-14(2-4-16)7-9-23)11-18(19)21(26)25-12-15-8-10-24-20(15)13-25/h1-6,11,15,20,24H,7-10,12-13,23H2/t15-,20+/m0/s1
InChIKeySVQOMVMHZCAGIE-MGPUTAFESA-N
XLogP2.55
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone with MolForge

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Related Compounds

[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 171388878
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 171388917
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 171907703
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride
CID 172910380
methyl 1-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]piperidine-4-carboxylate;hydrochloride
CID 171991943
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 171388740
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-imidazol-1-ylpyrrolidin-1-yl)methanone
CID 171386030
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(2,3,4-trifluorophenyl)methanone
CID 79749496
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 171912406
(1R,9S)-11-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171915572
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;hydrochloride
CID 172909964
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 171991929

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone?
The IUPAC name of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone (CID 172659164) is [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone.
What is the SMILES notation for [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone?
The canonical SMILES for [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone is NCCc1ccc(Oc2ccc(F)c(C(=O)N3C[C@@H]4CCN[C@@H]4C3)c2)cc1.
What is the InChIKey of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone?
The InChIKey is SVQOMVMHZCAGIE-MGPUTAFESA-N. The full InChI is InChI=1S/C21H24FN3O2/c22-19-6-5-17(27-16-3-1-14(2-4-16)7-9-23)11-18(19)21(26)25-12-15-8-10-24-20(15)13-25/h1-6,11,15,20,24H,7-10,12-13,23H2/t15-,20+/m0/s1.
What are the key properties of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone?
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone has a molecular weight of 369.44 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone is sourced from PubChem (CID 172659164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).