[3-[[1-(3-cyclopropyl-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone

C26H26FN3O2S — CID 77260274

IUPAC[3-[[1-(3-cyclopropyl-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(NC2CN(C(=O)c3sc4cc(F)ccc4c3C3CC3)C2)C1
InChIInChI=1S/C26H26FN3O2S/c27-18-8-9-21-22(12-18)33-24(23(21)16-6-7-16)26(32)30-14-20(15-30)28-19-10-11-29(13-19)25(31)17-4-2-1-3-5-17/h1-5,8-9,12,16,19-20,28H,6-7,10-11,13-15H2
InChIKeyWSZNGPLRCCAEGB-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.25
Rot. Bonds5

About [3-[[1-(3-cyclopropyl-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone

[3-[[1-(3-cyclopropyl-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone (PubChem CID 77260274) has the molecular formula C26H26FN3O2S and a molecular weight of 463.58 g/mol. Its IUPAC name is [3-[[1-(3-cyclopropyl-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[[1-(3-cyclopropyl-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
PubChem CID77260274
Molecular FormulaC26H26FN3O2S
Molecular Weight463.58 g/mol
Exact Mass463.17
IUPAC Name[3-[[1-(3-cyclopropyl-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(NC2CN(C(=O)c3sc4cc(F)ccc4c3C3CC3)C2)C1
InChIInChI=1S/C26H26FN3O2S/c27-18-8-9-21-22(12-18)33-24(23(21)16-6-7-16)26(32)30-14-20(15-30)28-19-10-11-29(13-19)25(31)17-4-2-1-3-5-17/h1-5,8-9,12,16,19-20,28H,6-7,10-11,13-15H2
InChIKeyWSZNGPLRCCAEGB-UHFFFAOYSA-N
XLogP4.25
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-[[1-(3-cyclopropyl-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[[1-[5-(4-fluorophenyl)-3-methyl-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 67518227
phenyl-[3-[[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
CID 67512212
[(3S)-3-[[1-[3-(4-fluorophenyl)-1-methylindole-6-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 67288833
methyl 3-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxylate
CID 59625710
phenyl-[3-[[1-[5-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
CID 67517513
[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]-phenylmethanone
CID 67117372
[3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]-phenylmethanone
CID 110251063
phenyl-[(3S)-3-[[1-[5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
CID 56963595
(4-phenylphenyl)-[3-[[(3S)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 56963413
phenyl-[(3S)-3-[[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
CID 56963509
(4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413852
[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

Frequently Asked Questions

What is the IUPAC name of [3-[[1-(3-cyclopropyl-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [3-[[1-(3-cyclopropyl-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone (CID 77260274) is [3-[[1-(3-cyclopropyl-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-[[1-(3-cyclopropyl-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-[[1-(3-cyclopropyl-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCC(NC2CN(C(=O)c3sc4cc(F)ccc4c3C3CC3)C2)C1.
What is the InChIKey of [3-[[1-(3-cyclopropyl-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The InChIKey is WSZNGPLRCCAEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2S/c27-18-8-9-21-22(12-18)33-24(23(21)16-6-7-16)26(32)30-14-20(15-30)28-19-10-11-29(13-19)25(31)17-4-2-1-3-5-17/h1-5,8-9,12,16,19-20,28H,6-7,10-11,13-15H2.
What are the key properties of [3-[[1-(3-cyclopropyl-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
[3-[[1-(3-cyclopropyl-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 463.58 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-(3-cyclopropyl-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 77260274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).