[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-piperidin-1-ylmethanone

C22H26FN3O — CID 170606439

IUPAC[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-piperidin-1-ylmethanone
SMILESCc1ccc(N2CC(C)(C)c3nc(C(=O)N4CCCCC4)ccc32)cc1F
InChIInChI=1S/C22H26FN3O/c1-15-7-8-16(13-17(15)23)26-14-22(2,3)20-19(26)10-9-18(24-20)21(27)25-11-5-4-6-12-25/h7-10,13H,4-6,11-12,14H2,1-3H3
InChIKeySYVGSJDCBBYCKD-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.58
Rot. Bonds2

About [1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-piperidin-1-ylmethanone

[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-piperidin-1-ylmethanone (PubChem CID 170606439) has the molecular formula C22H26FN3O and a molecular weight of 367.47 g/mol. Its IUPAC name is [1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-piperidin-1-ylmethanone
PubChem CID170606439
Molecular FormulaC22H26FN3O
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-piperidin-1-ylmethanone
SMILESCc1ccc(N2CC(C)(C)c3nc(C(=O)N4CCCCC4)ccc32)cc1F
InChIInChI=1S/C22H26FN3O/c1-15-7-8-16(13-17(15)23)26-14-22(2,3)20-19(26)10-9-18(24-20)21(27)25-11-5-4-6-12-25/h7-10,13H,4-6,11-12,14H2,1-3H3
InChIKeySYVGSJDCBBYCKD-UHFFFAOYSA-N
XLogP4.58
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

5-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid
CID 174303186
8-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
CID 170606143
[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 170606548
ethyl 6-[[1-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]piperidin-3-yl]-methylamino]pyridine-3-carboxylate
CID 170606519
2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid;hydrochloride
CID 170606181
2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid
CID 170606142
methyl 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
CID 170606436
methyl 1-[1-(4-chloro-3-fluorophenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-5-carbonyl]-3,3-dimethylpiperidine-4-carboxylate
CID 170606502
1-(4-chloro-3-fluorophenyl)-3-ethyl-3-methyl-2H-pyrrolo[3,2-b]pyridine-5-carboxamide
CID 170606516
2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]propanoic acid
CID 170606139
[4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone
CID 50928462
azepan-1-yl-[3-(3-fluoro-4-methylphenyl)phenyl]methanone
CID 126484495

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-piperidin-1-ylmethanone (CID 170606439) is [1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-piperidin-1-ylmethanone is Cc1ccc(N2CC(C)(C)c3nc(C(=O)N4CCCCC4)ccc32)cc1F.
What is the InChIKey of [1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-piperidin-1-ylmethanone?
The InChIKey is SYVGSJDCBBYCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O/c1-15-7-8-16(13-17(15)23)26-14-22(2,3)20-19(26)10-9-18(24-20)21(27)25-11-5-4-6-12-25/h7-10,13H,4-6,11-12,14H2,1-3H3.
What are the key properties of [1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-piperidin-1-ylmethanone?
[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-piperidin-1-ylmethanone has a molecular weight of 367.47 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 170606439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).