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

C36H34FN7O2 — CID 137113253

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

N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide (PubChem CID 137113253) has the molecular formula C36H34FN7O2 and a molecular weight of 615.71 g/mol. Its IUPAC name is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
• PubChem CID: 137113253
• Molecular Formula: C36H34FN7O2
• Molecular Weight: 615.71 g/mol
• Exact Mass: 615.28
• IUPAC Name: N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
• SMILES: O=C(Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)n[nH]c3cn2)c1)C1CCC1
• InChI: InChI=1S/C36H34FN7O2/c37-25-13-23(15-27(16-25)46-12-11-44-9-1-2-10-44)28-7-4-8-31-29(28)17-33(41-31)35-30-18-32(39-21-34(30)42-43-35)24-14-26(20-38-19-24)40-36(45)22-5-3-6-22/h4,7-8,13-22,41H,1-3,5-6,9-12H2,(H,40,45)(H,42,43)
• InChIKey: JUUMQBUVZZNUIT-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 111.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide (CID 137113253) is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide.

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

The canonical SMILES for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide is O=C(Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)n[nH]c3cn2)c1)C1CCC1.

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

The InChIKey is JUUMQBUVZZNUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN7O2/c37-25-13-23(15-27(16-25)46-12-11-44-9-1-2-10-44)28-7-4-8-31-29(28)17-33(41-31)35-30-18-32(39-21-34(30)42-43-35)24-14-26(20-38-19-24)40-36(45)22-5-3-6-22/h4,7-8,13-22,41H,1-3,5-6,9-12H2,(H,40,45)(H,42,43).

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

N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide has a molecular weight of 615.71 g/mol, XLogP of 7.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide is sourced from PubChem (CID 137113253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).