4-[5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid

C19H16FN3O3 — CID 167082153

IUPAC4-[5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ccc3cc(C(=O)N4CC[C@H](F)C4)cnc32)cc1
InChIInChI=1S/C19H16FN3O3/c20-15-6-7-22(11-15)18(24)14-9-13-5-8-23(17(13)21-10-14)16-3-1-12(2-4-16)19(25)26/h1-5,8-10,15H,6-7,11H2,(H,25,26)/t15-/m0/s1
InChIKeyAJTWKSXHUJGCAN-HNNXBMFYSA-N
MW353.35 g/mol
LogP2.91
Rot. Bonds3

About 4-[5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid

4-[5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid (PubChem CID 167082153) has the molecular formula C19H16FN3O3 and a molecular weight of 353.35 g/mol. Its IUPAC name is 4-[5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
PubChem CID167082153
Molecular FormulaC19H16FN3O3
Molecular Weight353.35 g/mol
Exact Mass353.12
IUPAC Name4-[5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ccc3cc(C(=O)N4CC[C@H](F)C4)cnc32)cc1
InChIInChI=1S/C19H16FN3O3/c20-15-6-7-22(11-15)18(24)14-9-13-5-8-23(17(13)21-10-14)16-3-1-12(2-4-16)19(25)26/h1-5,8-10,15H,6-7,11H2,(H,25,26)/t15-/m0/s1
InChIKeyAJTWKSXHUJGCAN-HNNXBMFYSA-N
XLogP2.91
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid with MolForge

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Related Compounds

5-[5-(4-fluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carboxamide
CID 156811048
(1-phenylpyrrolo[2,3-b]pyridin-5-yl)-piperidin-1-ylmethanone
CID 164780325
carbon dioxide;[(3S)-3-methylpiperidin-1-yl]-(1-phenylpyrrolo[2,3-b]pyridin-5-yl)methanone;sulfane
CID 165105605
5-[5-(4-fluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydropyridine-2-carboxamide
CID 156810894
[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 156811184
(3-methylpiperidin-1-yl)-(1-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)methanone
CID 175586985
4-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile
CID 156811294
2-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid
CID 164956538
piperidin-1-yl-(1-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-5-yl)methanone
CID 156810735
[1-(6-amino-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 156811222
[1-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 164969812
(2S)-1-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoyl]pyrrolidine-2-carboxamide
CID 164956541

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid?
The IUPAC name of 4-[5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid (CID 167082153) is 4-[5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid is O=C(O)c1ccc(-n2ccc3cc(C(=O)N4CC[C@H](F)C4)cnc32)cc1.
What is the InChIKey of 4-[5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid?
The InChIKey is AJTWKSXHUJGCAN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H16FN3O3/c20-15-6-7-22(11-15)18(24)14-9-13-5-8-23(17(13)21-10-14)16-3-1-12(2-4-16)19(25)26/h1-5,8-10,15H,6-7,11H2,(H,25,26)/t15-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid?
4-[5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid has a molecular weight of 353.35 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid is sourced from PubChem (CID 167082153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).