3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-1-carbonyl fluoride

C12H12FN3O — CID 89186227

IUPAC3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-1-carbonyl fluoride
SMILESO=C(F)N1CCC(c2c[nH]c3ncccc23)C1
InChIInChI=1S/C12H12FN3O/c13-12(17)16-5-3-8(7-16)10-6-15-11-9(10)2-1-4-14-11/h1-2,4,6,8H,3,5,7H2,(H,14,15)
InChIKeyJUMDNOAQXDRPSC-UHFFFAOYSA-N
MW233.25 g/mol
LogP2.44
Rot. Bonds1

About 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-1-carbonyl fluoride

3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-1-carbonyl fluoride (PubChem CID 89186227) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-1-carbonyl fluoride.

Molecular Properties

Compound Name3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-1-carbonyl fluoride
PubChem CID89186227
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-1-carbonyl fluoride
SMILESO=C(F)N1CCC(c2c[nH]c3ncccc23)C1
InChIInChI=1S/C12H12FN3O/c13-12(17)16-5-3-8(7-16)10-6-15-11-9(10)2-1-4-14-11/h1-2,4,6,8H,3,5,7H2,(H,14,15)
InChIKeyJUMDNOAQXDRPSC-UHFFFAOYSA-N
XLogP2.44
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate
CID 124566469
4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-amine
CID 121426655
(1-methylpyrazol-3-yl)-[(3R)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 164634122
isoquinolin-3-yl-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 162749283
(4-methoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 162749250
N-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]acetamide
CID 162749484
3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propanoic acid
CID 136516251
(2R)-2-phenoxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 124731707
4-phenyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]butan-1-one
CID 60571114
2-fluoro-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]benzonitrile
CID 162749208
(5-methoxypyrazin-2-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 162749473
2-(3-fluorophenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 86829901

Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-1-carbonyl fluoride?
The IUPAC name of 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-1-carbonyl fluoride (CID 89186227) is 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-1-carbonyl fluoride.
What is the SMILES notation for 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-1-carbonyl fluoride?
The canonical SMILES for 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-1-carbonyl fluoride is O=C(F)N1CCC(c2c[nH]c3ncccc23)C1.
What is the InChIKey of 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-1-carbonyl fluoride?
The InChIKey is JUMDNOAQXDRPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c13-12(17)16-5-3-8(7-16)10-6-15-11-9(10)2-1-4-14-11/h1-2,4,6,8H,3,5,7H2,(H,14,15).
What are the key properties of 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-1-carbonyl fluoride?
3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-1-carbonyl fluoride has a molecular weight of 233.25 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-1-carbonyl fluoride is sourced from PubChem (CID 89186227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).