[1-[(3-fluorophenyl)methyl]azetidin-3-yl]-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)methanone

C21H24FN3O — CID 165115623

IUPAC[1-[(3-fluorophenyl)methyl]azetidin-3-yl]-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)methanone
SMILESCc1ccc2c(n1)C(C)(C)CN2C(=O)C1CN(Cc2cccc(F)c2)C1
InChIInChI=1S/C21H24FN3O/c1-14-7-8-18-19(23-14)21(2,3)13-25(18)20(26)16-11-24(12-16)10-15-5-4-6-17(22)9-15/h4-9,16H,10-13H2,1-3H3
InChIKeyMZZBRMXRCZHSKL-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.29
Rot. Bonds3

About [1-[(3-fluorophenyl)methyl]azetidin-3-yl]-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)methanone

[1-[(3-fluorophenyl)methyl]azetidin-3-yl]-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)methanone (PubChem CID 165115623) has the molecular formula C21H24FN3O and a molecular weight of 353.44 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl]azetidin-3-yl]-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl]azetidin-3-yl]-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)methanone
PubChem CID165115623
Molecular FormulaC21H24FN3O
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Name[1-[(3-fluorophenyl)methyl]azetidin-3-yl]-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)methanone
SMILESCc1ccc2c(n1)C(C)(C)CN2C(=O)C1CN(Cc2cccc(F)c2)C1
InChIInChI=1S/C21H24FN3O/c1-14-7-8-18-19(23-14)21(2,3)13-25(18)20(26)16-11-24(12-16)10-15-5-4-6-17(22)9-15/h4-9,16H,10-13H2,1-3H3
InChIKeyMZZBRMXRCZHSKL-UHFFFAOYSA-N
XLogP3.29
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydroindol-1-yl-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]methanone
CID 172904104
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
1-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 175878823
[1-acetyl-6-[(3-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl acetate
CID 118169689
1-[(3-fluorophenyl)methyl]-3-hydroxyazetidine-3-carboxylic acid
CID 91012833
N-[1-[(3-fluorophenyl)methyl]-5-methylpiperidin-3-yl]-2,2-dimethylpropanamide
CID 112542187
(1-fluorocyclopropyl)-[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 131684406
2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131662432
ethyl N-[1-[(3-fluorophenyl)methyl]-5-methylpiperidin-3-yl]carbamate
CID 112543752
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 20754558
1-[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]piperidine-4-carboxylic acid
CID 119349333
1-[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 131656654

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl]azetidin-3-yl]-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)methanone?
The IUPAC name of [1-[(3-fluorophenyl)methyl]azetidin-3-yl]-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)methanone (CID 165115623) is [1-[(3-fluorophenyl)methyl]azetidin-3-yl]-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)methanone.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl]azetidin-3-yl]-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)methanone?
The canonical SMILES for [1-[(3-fluorophenyl)methyl]azetidin-3-yl]-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)methanone is Cc1ccc2c(n1)C(C)(C)CN2C(=O)C1CN(Cc2cccc(F)c2)C1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl]azetidin-3-yl]-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)methanone?
The InChIKey is MZZBRMXRCZHSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O/c1-14-7-8-18-19(23-14)21(2,3)13-25(18)20(26)16-11-24(12-16)10-15-5-4-6-17(22)9-15/h4-9,16H,10-13H2,1-3H3.
What are the key properties of [1-[(3-fluorophenyl)methyl]azetidin-3-yl]-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)methanone?
[1-[(3-fluorophenyl)methyl]azetidin-3-yl]-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)methanone has a molecular weight of 353.44 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl]azetidin-3-yl]-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)methanone is sourced from PubChem (CID 165115623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).