[3-[[(6-fluoro-2-pyridinyl)amino]methyl]azetidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone

C30H25FN4O3S — CID 58975016

IUPAC[3-[[(6-fluoro-2-pyridinyl)amino]methyl]azetidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone
SMILESO=C(c1ccc(S(=O)(=O)n2cc(-c3ccccc3)c3ccccc32)cc1)N1CC(CNc2cccc(F)n2)C1
InChIInChI=1S/C30H25FN4O3S/c31-28-11-6-12-29(33-28)32-17-21-18-34(19-21)30(36)23-13-15-24(16-14-23)39(37,38)35-20-26(22-7-2-1-3-8-22)25-9-4-5-10-27(25)35/h1-16,20-21H,17-19H2,(H,32,33)
InChIKeyUFZTXEYZEFLSTG-UHFFFAOYSA-N
MW540.62 g/mol
LogP5.26
Rot. Bonds7

About [3-[[(6-fluoro-2-pyridinyl)amino]methyl]azetidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone

[3-[[(6-fluoro-2-pyridinyl)amino]methyl]azetidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone (PubChem CID 58975016) has the molecular formula C30H25FN4O3S and a molecular weight of 540.62 g/mol. Its IUPAC name is [3-[[(6-fluoro-2-pyridinyl)amino]methyl]azetidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone.

Molecular Properties

Compound Name[3-[[(6-fluoro-2-pyridinyl)amino]methyl]azetidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone
PubChem CID58975016
Molecular FormulaC30H25FN4O3S
Molecular Weight540.62 g/mol
Exact Mass540.16
IUPAC Name[3-[[(6-fluoro-2-pyridinyl)amino]methyl]azetidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone
SMILESO=C(c1ccc(S(=O)(=O)n2cc(-c3ccccc3)c3ccccc32)cc1)N1CC(CNc2cccc(F)n2)C1
InChIInChI=1S/C30H25FN4O3S/c31-28-11-6-12-29(33-28)32-17-21-18-34(19-21)30(36)23-13-15-24(16-14-23)39(37,38)35-20-26(22-7-2-1-3-8-22)25-9-4-5-10-27(25)35/h1-16,20-21H,17-19H2,(H,32,33)
InChIKeyUFZTXEYZEFLSTG-UHFFFAOYSA-N
XLogP5.26
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [3-[[(6-fluoro-2-pyridinyl)amino]methyl]azetidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone with MolForge

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Related Compounds

[3-(4-fluoroanilino)pyrrolidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone
CID 67023311
(4,4-difluoropiperidin-1-yl)-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone
CID 58975205
tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate
CID 118025461
N-[1-(4-methylphenyl)azetidin-3-yl]-4-(3-phenylindol-1-yl)sulfonylbenzamide
CID 58855815
N,N-dimethyl-4-[[[4-(3-phenylindol-1-yl)sulfonylbenzoyl]amino]methyl]benzamide
CID 58975151
N-(2-methylbutyl)-4-(3-phenylindol-1-yl)sulfonylbenzamide
CID 58975055
N-(1,2-dihydropyridazin-3-ylmethyl)-4-(3-phenylindol-1-yl)sulfonylbenzamide
CID 58855813
1-(benzenesulfonyl)-3-pyridin-4-ylindole
CID 162652278
[3-[1-(4-methylphenyl)sulfonylindol-3-yl]phenyl]-[4-(6-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 172890242
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone;hydrochloride
CID 119542048
[(2S)-1-[[3-[1-(benzenesulfonyl)indol-3-yl]phenyl]methyl]pyrrolidin-2-yl]methanol
CID 53360100
N-[(4-fluorophenyl)methyl]-4-(3-methylindol-1-yl)sulfonylbenzamide
CID 58975171

Frequently Asked Questions

What is the IUPAC name of [3-[[(6-fluoro-2-pyridinyl)amino]methyl]azetidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone?
The IUPAC name of [3-[[(6-fluoro-2-pyridinyl)amino]methyl]azetidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone (CID 58975016) is [3-[[(6-fluoro-2-pyridinyl)amino]methyl]azetidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone.
What is the SMILES notation for [3-[[(6-fluoro-2-pyridinyl)amino]methyl]azetidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone?
The canonical SMILES for [3-[[(6-fluoro-2-pyridinyl)amino]methyl]azetidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone is O=C(c1ccc(S(=O)(=O)n2cc(-c3ccccc3)c3ccccc32)cc1)N1CC(CNc2cccc(F)n2)C1.
What is the InChIKey of [3-[[(6-fluoro-2-pyridinyl)amino]methyl]azetidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone?
The InChIKey is UFZTXEYZEFLSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O3S/c31-28-11-6-12-29(33-28)32-17-21-18-34(19-21)30(36)23-13-15-24(16-14-23)39(37,38)35-20-26(22-7-2-1-3-8-22)25-9-4-5-10-27(25)35/h1-16,20-21H,17-19H2,(H,32,33).
What are the key properties of [3-[[(6-fluoro-2-pyridinyl)amino]methyl]azetidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone?
[3-[[(6-fluoro-2-pyridinyl)amino]methyl]azetidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone has a molecular weight of 540.62 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(6-fluoro-2-pyridinyl)amino]methyl]azetidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone is sourced from PubChem (CID 58975016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).