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

C28H25F2N5O5 — CID 21081471

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

N-[[3-fluoro-4-[[3-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 21081471) has the molecular formula C28H25F2N5O5 and a molecular weight of 549.53 g/mol. Its IUPAC name is N-[[3-fluoro-4-[[3-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[[3-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 21081471
• Molecular Formula: C28H25F2N5O5
• Molecular Weight: 549.53 g/mol
• Exact Mass: 549.18
• IUPAC Name: N-[[3-fluoro-4-[[3-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
• SMILES: O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]cc(C(=O)CN4CCC(O)C4)c23)c(F)c1
• InChI: InChI=1S/C28H25F2N5O5/c29-17-3-1-16(2-4-17)11-25(38)34-28(39)33-18-5-6-23(21(30)12-18)40-24-7-9-31-27-26(24)20(13-32-27)22(37)15-35-10-8-19(36)14-35/h1-7,9,12-13,19,36H,8,10-11,14-15H2,(H,31,32)(H2,33,34,38,39)
• InChIKey: HMAOSXKYTAOLFO-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 136.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.53
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[[3-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[[3-fluoro-4-[[3-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 21081471) is N-[[3-fluoro-4-[[3-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-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-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-[[3-fluoro-4-[[3-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-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(C(=O)CN4CCC(O)C4)c23)c(F)c1.

What is the InChIKey of N-[[3-fluoro-4-[[3-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

The InChIKey is HMAOSXKYTAOLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O5/c29-17-3-1-16(2-4-17)11-25(38)34-28(39)33-18-5-6-23(21(30)12-18)40-24-7-9-31-27-26(24)20(13-32-27)22(37)15-35-10-8-19(36)14-35/h1-7,9,12-13,19,36H,8,10-11,14-15H2,(H,31,32)(H2,33,34,38,39).

What are the key properties of N-[[3-fluoro-4-[[3-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

N-[[3-fluoro-4-[[3-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 549.53 g/mol, XLogP of 3.77, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[[3-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 21081471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).