N-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-2-phenylacetamide

C39H34FN7O2 — CID 137033476

About N-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-2-phenylacetamide

N-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-2-phenylacetamide (PubChem CID 137033476) has the molecular formula C39H34FN7O2 and a molecular weight of 651.75 g/mol. Its IUPAC name is N-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-2-phenylacetamide
• PubChem CID: 137033476
• Molecular Formula: C39H34FN7O2
• Molecular Weight: 651.75 g/mol
• Exact Mass: 651.28
• IUPAC Name: N-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)Nc1cccc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cncc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C39H34FN7O2/c40-28-16-27(18-30(19-28)49-14-13-47-11-4-5-12-47)33-22-41-23-36-31(33)20-35(44-36)39-32-21-34(42-24-37(32)45-46-39)26-9-6-10-29(17-26)43-38(48)15-25-7-2-1-3-8-25/h1-3,6-10,16-24,44H,4-5,11-15H2,(H,43,48)(H,45,46)
• InChIKey: BUCHBNKRKVEMGQ-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 111.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.75
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-2-phenylacetamide?

The IUPAC name of N-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-2-phenylacetamide (CID 137033476) is N-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-2-phenylacetamide.

What is the SMILES notation for N-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-2-phenylacetamide?

The canonical SMILES for N-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1cccc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cncc5[nH]4)n[nH]c3cn2)c1.

What is the InChIKey of N-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-2-phenylacetamide?

The InChIKey is BUCHBNKRKVEMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34FN7O2/c40-28-16-27(18-30(19-28)49-14-13-47-11-4-5-12-47)33-22-41-23-36-31(33)20-35(44-36)39-32-21-34(42-24-37(32)45-46-39)26-9-6-10-29(17-26)43-38(48)15-25-7-2-1-3-8-25/h1-3,6-10,16-24,44H,4-5,11-15H2,(H,43,48)(H,45,46).

What are the key properties of N-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-2-phenylacetamide?

N-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-2-phenylacetamide has a molecular weight of 651.75 g/mol, XLogP of 7.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-2-phenylacetamide is sourced from PubChem (CID 137033476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).