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

C38H32FN7O2 — CID 137041443

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

N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 137041443) has the molecular formula C38H32FN7O2 and a molecular weight of 637.72 g/mol. Its IUPAC name is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
• PubChem CID: 137041443
• Molecular Formula: C38H32FN7O2
• Molecular Weight: 637.72 g/mol
• Exact Mass: 637.26
• IUPAC Name: N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
• SMILES: O=C(Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1)c1ccccc1
• InChI: InChI=1S/C38H32FN7O2/c39-28-15-25(17-30(19-28)48-14-13-46-11-4-5-12-46)31-9-6-10-34-32(31)20-35(43-34)36-33-18-27(22-41-37(33)45-44-36)26-16-29(23-40-21-26)42-38(47)24-7-2-1-3-8-24/h1-3,6-10,15-23,43H,4-5,11-14H2,(H,42,47)(H,41,44,45)
• InChIKey: BDVLBMKYNNGPLC-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 111.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.72
LogP ≤ 5	7.70
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[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide?

The IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide (CID 137041443) is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide.

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

The canonical SMILES for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide is O=C(Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1)c1ccccc1.

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

The InChIKey is BDVLBMKYNNGPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32FN7O2/c39-28-15-25(17-30(19-28)48-14-13-46-11-4-5-12-46)31-9-6-10-34-32(31)20-35(43-34)36-33-18-27(22-41-37(33)45-44-36)26-16-29(23-40-21-26)42-38(47)24-7-2-1-3-8-24/h1-3,6-10,15-23,43H,4-5,11-14H2,(H,42,47)(H,41,44,45).

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

N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 637.72 g/mol, XLogP of 7.70, 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[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 137041443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).