[3-[[1-[5-(4-fluorophenyl)-3-methyl-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone

C30H28FN3O2S — CID 67518227

IUPAC[3-[[1-[5-(4-fluorophenyl)-3-methyl-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
SMILESCc1c(C(=O)N2CC(NC3CCN(C(=O)c4ccccc4)C3)C2)sc2ccc(-c3ccc(F)cc3)cc12
InChIInChI=1S/C30H28FN3O2S/c1-19-26-15-22(20-7-10-23(31)11-8-20)9-12-27(26)37-28(19)30(36)34-17-25(18-34)32-24-13-14-33(16-24)29(35)21-5-3-2-4-6-21/h2-12,15,24-25,32H,13-14,16-18H2,1H3
InChIKeyQFENRHWFERLEKP-UHFFFAOYSA-N
MW513.64 g/mol
LogP5.34
Rot. Bonds5

About [3-[[1-[5-(4-fluorophenyl)-3-methyl-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone

[3-[[1-[5-(4-fluorophenyl)-3-methyl-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone (PubChem CID 67518227) has the molecular formula C30H28FN3O2S and a molecular weight of 513.64 g/mol. Its IUPAC name is [3-[[1-[5-(4-fluorophenyl)-3-methyl-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[[1-[5-(4-fluorophenyl)-3-methyl-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
PubChem CID67518227
Molecular FormulaC30H28FN3O2S
Molecular Weight513.64 g/mol
Exact Mass513.19
IUPAC Name[3-[[1-[5-(4-fluorophenyl)-3-methyl-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
SMILESCc1c(C(=O)N2CC(NC3CCN(C(=O)c4ccccc4)C3)C2)sc2ccc(-c3ccc(F)cc3)cc12
InChIInChI=1S/C30H28FN3O2S/c1-19-26-15-22(20-7-10-23(31)11-8-20)9-12-27(26)37-28(19)30(36)34-17-25(18-34)32-24-13-14-33(16-24)29(35)21-5-3-2-4-6-21/h2-12,15,24-25,32H,13-14,16-18H2,1H3
InChIKeyQFENRHWFERLEKP-UHFFFAOYSA-N
XLogP5.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[[1-(3-cyclopropyl-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 77260274
[(3S)-3-[[1-[3-(4-fluorophenyl)-1-methylindole-6-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 67288833
phenyl-[3-[[1-[5-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
CID 67517513
(3R)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 94467335
(4-phenylphenyl)-[3-[[(3S)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 56963413
phenyl-[3-[[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
CID 67512212
phenyl-[(3S)-3-[[1-[5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
CID 56963595
(4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413852
(3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 62916236
[4-(methylamino)piperidin-1-yl]-(4-phenylphenyl)methanone;hydrochloride
CID 119563632
[3-[[1-[3-fluoro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 67518402
[3-(4-fluorophenyl)-1-methylindazol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 67288069

Frequently Asked Questions

What is the IUPAC name of [3-[[1-[5-(4-fluorophenyl)-3-methyl-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [3-[[1-[5-(4-fluorophenyl)-3-methyl-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone (CID 67518227) is [3-[[1-[5-(4-fluorophenyl)-3-methyl-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-[[1-[5-(4-fluorophenyl)-3-methyl-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-[[1-[5-(4-fluorophenyl)-3-methyl-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone is Cc1c(C(=O)N2CC(NC3CCN(C(=O)c4ccccc4)C3)C2)sc2ccc(-c3ccc(F)cc3)cc12.
What is the InChIKey of [3-[[1-[5-(4-fluorophenyl)-3-methyl-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The InChIKey is QFENRHWFERLEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O2S/c1-19-26-15-22(20-7-10-23(31)11-8-20)9-12-27(26)37-28(19)30(36)34-17-25(18-34)32-24-13-14-33(16-24)29(35)21-5-3-2-4-6-21/h2-12,15,24-25,32H,13-14,16-18H2,1H3.
What are the key properties of [3-[[1-[5-(4-fluorophenyl)-3-methyl-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
[3-[[1-[5-(4-fluorophenyl)-3-methyl-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 513.64 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-[5-(4-fluorophenyl)-3-methyl-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 67518227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).