N-[[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

C23H18F2N4O4 — CID 21081475

IUPACN-[[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]cc(CO)c23)c(F)c1
InChIInChI=1S/C23H18F2N4O4/c24-15-3-1-13(2-4-15)9-20(31)29-23(32)28-16-5-6-18(17(25)10-16)33-19-7-8-26-22-21(19)14(12-30)11-27-22/h1-8,10-11,30H,9,12H2,(H,26,27)(H2,28,29,31,32)
InChIKeyDYFJYOVDYFGZDE-UHFFFAOYSA-N
MW452.42 g/mol
LogP4.02
Rot. Bonds6

About N-[[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

N-[[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 21081475) has the molecular formula C23H18F2N4O4 and a molecular weight of 452.42 g/mol. Its IUPAC name is N-[[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
PubChem CID21081475
Molecular FormulaC23H18F2N4O4
Molecular Weight452.42 g/mol
Exact Mass452.13
IUPAC NameN-[[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]cc(CO)c23)c(F)c1
InChIInChI=1S/C23H18F2N4O4/c24-15-3-1-13(2-4-15)9-20(31)29-23(32)28-16-5-6-18(17(25)10-16)33-19-7-8-26-22-21(19)14(12-30)11-27-22/h1-8,10-11,30H,9,12H2,(H,26,27)(H2,28,29,31,32)
InChIKeyDYFJYOVDYFGZDE-UHFFFAOYSA-N
XLogP4.02
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 21081475) is N-[[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]cc(CO)c23)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is DYFJYOVDYFGZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O4/c24-15-3-1-13(2-4-15)9-20(31)29-23(32)28-16-5-6-18(17(25)10-16)33-19-7-8-26-22-21(19)14(12-30)11-27-22/h1-8,10-11,30H,9,12H2,(H,26,27)(H2,28,29,31,32).
What are the key properties of N-[[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
N-[[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 452.42 g/mol, XLogP of 4.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 21081475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).