(3-fluorophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

C24H19FN4O4 — CID 86300347

IUPAC(3-fluorophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCC(=O)C(=O)Nc1cccc(-c2c[nH]c3ncc(NC(=O)OCc4cccc(F)c4)cc23)c1
InChIInChI=1S/C24H19FN4O4/c1-14(30)23(31)28-18-7-3-5-16(9-18)21-12-27-22-20(21)10-19(11-26-22)29-24(32)33-13-15-4-2-6-17(25)8-15/h2-12H,13H2,1H3,(H,26,27)(H,28,31)(H,29,32)
InChIKeyLVLPHQGSLYRVIL-UHFFFAOYSA-N
MW446.44 g/mol
LogP4.65
Rot. Bonds6

About (3-fluorophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

(3-fluorophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 86300347) has the molecular formula C24H19FN4O4 and a molecular weight of 446.44 g/mol. Its IUPAC name is (3-fluorophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
PubChem CID86300347
Molecular FormulaC24H19FN4O4
Molecular Weight446.44 g/mol
Exact Mass446.14
IUPAC Name(3-fluorophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCC(=O)C(=O)Nc1cccc(-c2c[nH]c3ncc(NC(=O)OCc4cccc(F)c4)cc23)c1
InChIInChI=1S/C24H19FN4O4/c1-14(30)23(31)28-18-7-3-5-16(9-18)21-12-27-22-20(21)10-19(11-26-22)29-24(32)33-13-15-4-2-6-17(25)8-15/h2-12H,13H2,1H3,(H,26,27)(H,28,31)(H,29,32)
InChIKeyLVLPHQGSLYRVIL-UHFFFAOYSA-N
XLogP4.65
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The IUPAC name of (3-fluorophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 86300347) is (3-fluorophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.
What is the SMILES notation for (3-fluorophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The canonical SMILES for (3-fluorophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is CC(=O)C(=O)Nc1cccc(-c2c[nH]c3ncc(NC(=O)OCc4cccc(F)c4)cc23)c1.
What is the InChIKey of (3-fluorophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The InChIKey is LVLPHQGSLYRVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O4/c1-14(30)23(31)28-18-7-3-5-16(9-18)21-12-27-22-20(21)10-19(11-26-22)29-24(32)33-13-15-4-2-6-17(25)8-15/h2-12H,13H2,1H3,(H,26,27)(H,28,31)(H,29,32).
What are the key properties of (3-fluorophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
(3-fluorophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate has a molecular weight of 446.44 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 86300347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).