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

C26H23F2N5O4 — CID 21081500

IUPACN-[[4-[[3-[2-(dimethylamino)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESCN(C)CC(=O)c1c[nH]c2nccc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)c12
InChIInChI=1S/C26H23F2N5O4/c1-33(2)14-20(34)18-13-30-25-24(18)22(9-10-29-25)37-21-8-7-17(12-19(21)28)31-26(36)32-23(35)11-15-3-5-16(27)6-4-15/h3-10,12-13H,11,14H2,1-2H3,(H,29,30)(H2,31,32,35,36)
InChIKeyBKWQPMUHWJESCV-UHFFFAOYSA-N
MW507.50 g/mol
LogP4.27
Rot. Bonds8

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

N-[[4-[[3-[2-(dimethylamino)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 21081500) has the molecular formula C26H23F2N5O4 and a molecular weight of 507.50 g/mol. Its IUPAC name is N-[[4-[[3-[2-(dimethylamino)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[4-[[3-[2-(dimethylamino)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
PubChem CID21081500
Molecular FormulaC26H23F2N5O4
Molecular Weight507.50 g/mol
Exact Mass507.17
IUPAC NameN-[[4-[[3-[2-(dimethylamino)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESCN(C)CC(=O)c1c[nH]c2nccc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)c12
InChIInChI=1S/C26H23F2N5O4/c1-33(2)14-20(34)18-13-30-25-24(18)22(9-10-29-25)37-21-8-7-17(12-19(21)28)31-26(36)32-23(35)11-15-3-5-16(27)6-4-15/h3-10,12-13H,11,14H2,1-2H3,(H,29,30)(H2,31,32,35,36)
InChIKeyBKWQPMUHWJESCV-UHFFFAOYSA-N
XLogP4.27
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[3-[2-(dimethylamino)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[4-[[3-[2-(dimethylamino)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 21081500) is N-[[4-[[3-[2-(dimethylamino)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[4-[[3-[2-(dimethylamino)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[4-[[3-[2-(dimethylamino)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is CN(C)CC(=O)c1c[nH]c2nccc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)c12.
What is the InChIKey of N-[[4-[[3-[2-(dimethylamino)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is BKWQPMUHWJESCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O4/c1-33(2)14-20(34)18-13-30-25-24(18)22(9-10-29-25)37-21-8-7-17(12-19(21)28)31-26(36)32-23(35)11-15-3-5-16(27)6-4-15/h3-10,12-13H,11,14H2,1-2H3,(H,29,30)(H2,31,32,35,36).
What are the key properties of N-[[4-[[3-[2-(dimethylamino)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
N-[[4-[[3-[2-(dimethylamino)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 507.50 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[3-[2-(dimethylamino)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 21081500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).