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

C27H19F2N5O3 — CID 21081469

IUPAC2-(4-fluorophenyl)-N-[[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]carbamoyl]acetamide
SMILESO=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]c(-c4cccnc4)cc23)c(F)c1
InChIInChI=1S/C27H19F2N5O3/c28-18-5-3-16(4-6-18)12-25(35)34-27(36)32-19-7-8-24(21(29)13-19)37-23-9-11-31-26-20(23)14-22(33-26)17-2-1-10-30-15-17/h1-11,13-15H,12H2,(H,31,33)(H2,32,34,35,36)
InChIKeyVVILWTFRDKYFFA-UHFFFAOYSA-N
MW499.48 g/mol
LogP5.59
Rot. Bonds6

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

2-(4-fluorophenyl)-N-[[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]carbamoyl]acetamide (PubChem CID 21081469) has the molecular formula C27H19F2N5O3 and a molecular weight of 499.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]carbamoyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]carbamoyl]acetamide
PubChem CID21081469
Molecular FormulaC27H19F2N5O3
Molecular Weight499.48 g/mol
Exact Mass499.15
IUPAC Name2-(4-fluorophenyl)-N-[[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]carbamoyl]acetamide
SMILESO=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]c(-c4cccnc4)cc23)c(F)c1
InChIInChI=1S/C27H19F2N5O3/c28-18-5-3-16(4-6-18)12-25(35)34-27(36)32-19-7-8-24(21(29)13-19)37-23-9-11-31-26-20(23)14-22(33-26)17-2-1-10-30-15-17/h1-11,13-15H,12H2,(H,31,33)(H2,32,34,35,36)
InChIKeyVVILWTFRDKYFFA-UHFFFAOYSA-N
XLogP5.59
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.48
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]carbamoyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]carbamoyl]acetamide (CID 21081469) is 2-(4-fluorophenyl)-N-[[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]carbamoyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]carbamoyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]carbamoyl]acetamide is O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]c(-c4cccnc4)cc23)c(F)c1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]carbamoyl]acetamide?
The InChIKey is VVILWTFRDKYFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N5O3/c28-18-5-3-16(4-6-18)12-25(35)34-27(36)32-19-7-8-24(21(29)13-19)37-23-9-11-31-26-20(23)14-22(33-26)17-2-1-10-30-15-17/h1-11,13-15H,12H2,(H,31,33)(H2,32,34,35,36).
What are the key properties of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]carbamoyl]acetamide?
2-(4-fluorophenyl)-N-[[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]carbamoyl]acetamide has a molecular weight of 499.48 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]carbamoyl]acetamide is sourced from PubChem (CID 21081469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).