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

C25H21FN4O4 — CID 86300346

IUPAC(3-fluorophenyl)methyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCCC(=O)C(=O)Nc1cccc(-c2c[nH]c3ncc(NC(=O)OCc4cccc(F)c4)cc23)c1
InChIInChI=1S/C25H21FN4O4/c1-2-22(31)24(32)29-18-8-4-6-16(10-18)21-13-28-23-20(21)11-19(12-27-23)30-25(33)34-14-15-5-3-7-17(26)9-15/h3-13H,2,14H2,1H3,(H,27,28)(H,29,32)(H,30,33)
InChIKeyGPTDJUILOYEXAT-UHFFFAOYSA-N
MW460.47 g/mol
LogP5.04
Rot. Bonds7

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

(3-fluorophenyl)methyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 86300346) has the molecular formula C25H21FN4O4 and a molecular weight of 460.47 g/mol. Its IUPAC name is (3-fluorophenyl)methyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
PubChem CID86300346
Molecular FormulaC25H21FN4O4
Molecular Weight460.47 g/mol
Exact Mass460.15
IUPAC Name(3-fluorophenyl)methyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCCC(=O)C(=O)Nc1cccc(-c2c[nH]c3ncc(NC(=O)OCc4cccc(F)c4)cc23)c1
InChIInChI=1S/C25H21FN4O4/c1-2-22(31)24(32)29-18-8-4-6-16(10-18)21-13-28-23-20(21)11-19(12-27-23)30-25(33)34-14-15-5-3-7-17(26)9-15/h3-13H,2,14H2,1H3,(H,27,28)(H,29,32)(H,30,33)
InChIKeyGPTDJUILOYEXAT-UHFFFAOYSA-N
XLogP5.04
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 55.04
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-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The IUPAC name of (3-fluorophenyl)methyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 86300346) is (3-fluorophenyl)methyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.
What is the SMILES notation for (3-fluorophenyl)methyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The canonical SMILES for (3-fluorophenyl)methyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is CCC(=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-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The InChIKey is GPTDJUILOYEXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4/c1-2-22(31)24(32)29-18-8-4-6-16(10-18)21-13-28-23-20(21)11-19(12-27-23)30-25(33)34-14-15-5-3-7-17(26)9-15/h3-13H,2,14H2,1H3,(H,27,28)(H,29,32)(H,30,33).
What are the key properties of (3-fluorophenyl)methyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
(3-fluorophenyl)methyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate has a molecular weight of 460.47 g/mol, XLogP of 5.04, 7 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-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 86300346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).