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

C36H30FN9O2 — CID 136945889

About N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-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-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 136945889) has the molecular formula C36H30FN9O2 and a molecular weight of 639.70 g/mol. Its IUPAC name is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-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-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
• PubChem CID: 136945889
• Molecular Formula: C36H30FN9O2
• Molecular Weight: 639.70 g/mol
• Exact Mass: 639.25
• IUPAC Name: N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
• SMILES: O=C(Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)nccc5[nH]4)c3c2)c1)c1ccccc1
• InChI: InChI=1S/C36H30FN9O2/c37-26-14-23(16-28(18-26)48-13-12-46-10-4-5-11-46)31-33-30(8-9-39-31)42-35(43-33)32-29-17-25(20-40-34(29)45-44-32)24-15-27(21-38-19-24)41-36(47)22-6-2-1-3-7-22/h1-3,6-9,14-21H,4-5,10-13H2,(H,41,47)(H,42,43)(H,40,44,45)
• InChIKey: ABJPUUNXORHAJO-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 137.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.70
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-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-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide (CID 136945889) is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-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-imidazo[4,5-c]pyridin-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-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide is O=C(Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)nccc5[nH]4)c3c2)c1)c1ccccc1.

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

The InChIKey is ABJPUUNXORHAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30FN9O2/c37-26-14-23(16-28(18-26)48-13-12-46-10-4-5-11-46)31-33-30(8-9-39-31)42-35(43-33)32-29-17-25(20-40-34(29)45-44-32)24-15-27(21-38-19-24)41-36(47)22-6-2-1-3-7-22/h1-3,6-9,14-21H,4-5,10-13H2,(H,41,47)(H,42,43)(H,40,44,45).

What are the key properties of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-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-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 639.70 g/mol, XLogP of 6.49, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 136945889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).