2-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid

C22H22FN3O3 — CID 164956538

IUPAC2-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid
SMILESCC1(F)CCN(C(=O)c2cnc3c(ccn3-c3ccc(CC(=O)O)cc3)c2)CC1
InChIInChI=1S/C22H22FN3O3/c1-22(23)7-10-25(11-8-22)21(29)17-13-16-6-9-26(20(16)24-14-17)18-4-2-15(3-5-18)12-19(27)28/h2-6,9,13-14H,7-8,10-12H2,1H3,(H,27,28)
InChIKeyOMGZXAZURDUHFG-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.62
Rot. Bonds4

About 2-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid

2-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid (PubChem CID 164956538) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid
PubChem CID164956538
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name2-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid
SMILESCC1(F)CCN(C(=O)c2cnc3c(ccn3-c3ccc(CC(=O)O)cc3)c2)CC1
InChIInChI=1S/C22H22FN3O3/c1-22(23)7-10-25(11-8-22)21(29)17-13-16-6-9-26(20(16)24-14-17)18-4-2-15(3-5-18)12-19(27)28/h2-6,9,13-14H,7-8,10-12H2,1H3,(H,27,28)
InChIKeyOMGZXAZURDUHFG-UHFFFAOYSA-N
XLogP3.62
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid 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

(2S)-1-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoyl]pyrrolidine-2-carboxamide
CID 164956541
(4-fluoro-4-methylpiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 164986495
(4,4-difluoropiperidin-1-yl)-[1-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;ethane
CID 156811391
(1-phenylpyrrolo[2,3-b]pyridin-5-yl)-piperidin-1-ylmethanone
CID 164780325
(4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 164780337
[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 156811184
3-chloro-N-(1,1-dioxothian-4-yl)-5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide
CID 164956053
1-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-2-(1,2-oxazol-5-yl)ethanone
CID 165070914
4-[5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
CID 167082153
2-cyclohexyl-1-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]ethanone
CID 170530612
[1-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 164969812
[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 156811341

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid (CID 164956538) is 2-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid is CC1(F)CCN(C(=O)c2cnc3c(ccn3-c3ccc(CC(=O)O)cc3)c2)CC1.
What is the InChIKey of 2-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid?
The InChIKey is OMGZXAZURDUHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-22(23)7-10-25(11-8-22)21(29)17-13-16-6-9-26(20(16)24-14-17)18-4-2-15(3-5-18)12-19(27)28/h2-6,9,13-14H,7-8,10-12H2,1H3,(H,27,28).
What are the key properties of 2-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid?
2-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid has a molecular weight of 395.43 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 164956538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).