N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide

C33H23FN6O2 — CID 137116898

About N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide

N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide (PubChem CID 137116898) has the molecular formula C33H23FN6O2 and a molecular weight of 554.59 g/mol. Its IUPAC name is N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide
• PubChem CID: 137116898
• Molecular Formula: C33H23FN6O2
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.19
• IUPAC Name: N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)cncc5[nH]4)c3c2)c1
• InChI: InChI=1S/C33H23FN6O2/c34-23-9-21(11-25(41)13-23)28-17-36-18-31-26(28)14-30(38-31)33-27-12-20(6-7-29(27)39-40-33)22-10-24(16-35-15-22)37-32(42)8-19-4-2-1-3-5-19/h1-7,9-18,38,41H,8H2,(H,37,42)(H,39,40)
• InChIKey: WKDKYBMBLCAEIP-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 119.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide?

The IUPAC name of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide (CID 137116898) is N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide.

What is the SMILES notation for N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide?

The canonical SMILES for N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)cncc5[nH]4)c3c2)c1.

What is the InChIKey of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide?

The InChIKey is WKDKYBMBLCAEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23FN6O2/c34-23-9-21(11-25(41)13-23)28-17-36-18-31-26(28)14-30(38-31)33-27-12-20(6-7-29(27)39-40-33)22-10-24(16-35-15-22)37-32(42)8-19-4-2-1-3-5-19/h1-7,9-18,38,41H,8H2,(H,37,42)(H,39,40).

What are the key properties of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide?

N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide has a molecular weight of 554.59 g/mol, XLogP of 6.86, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 137116898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).