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

C₃₃H₂₃FN₆O₂ — CID 137116970

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

N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide (PubChem CID 137116970) 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-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
• PubChem CID: 137116970
• Molecular Formula: C₃₃H₂₃FN₆O₂
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.19
• IUPAC Name: N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
• SMILES: COc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)cc23)c1
• InChI: InChI=1S/C33H23FN6O2/c1-42-25-11-21(9-23(34)13-25)28-17-36-18-31-26(28)14-30(38-31)32-27-12-20(7-8-29(27)39-40-32)22-10-24(16-35-15-22)37-33(41)19-5-3-2-4-6-19/h2-18,38H,1H3,(H,37,41)(H,39,40)
• InChIKey: PCAJOPLHVVCUNE-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 108.58 Ų
• H-Bond Donors: 3
• 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	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide (CID 137116970) is N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide.

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

The canonical SMILES for N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide is COc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)cc23)c1.

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

The InChIKey is PCAJOPLHVVCUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23FN6O2/c1-42-25-11-21(9-23(34)13-25)28-17-36-18-31-26(28)14-30(38-31)32-27-12-20(7-8-29(27)39-40-32)22-10-24(16-35-15-22)37-33(41)19-5-3-2-4-6-19/h2-18,38H,1H3,(H,37,41)(H,39,40).

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

N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide has a molecular weight of 554.59 g/mol, XLogP of 7.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 137116970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 137116970 — identifiers, structure, computed properties (public domain)

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