N-[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide

C37H31FN8O2 — CID 136937793

About N-[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide

N-[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide (PubChem CID 136937793) has the molecular formula C37H31FN8O2 and a molecular weight of 638.71 g/mol. Its IUPAC name is N-[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
• PubChem CID: 136937793
• Molecular Formula: C37H31FN8O2
• Molecular Weight: 638.71 g/mol
• Exact Mass: 638.26
• IUPAC Name: N-[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
• SMILES: O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)ccnc5[nH]4)c3c2)c1)c1ccccc1
• InChI: InChI=1S/C37H31FN8O2/c38-27-16-25(18-29(20-27)48-15-14-46-12-4-5-13-46)30-10-11-40-35-33(30)42-36(43-35)34-31-19-24(8-9-32(31)44-45-34)26-17-28(22-39-21-26)41-37(47)23-6-2-1-3-7-23/h1-3,6-11,16-22H,4-5,12-15H2,(H,41,47)(H,44,45)(H,40,42,43)
• InChIKey: ODBLTJGMPLKUJP-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 124.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.71
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?

The IUPAC name of N-[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide (CID 136937793) is N-[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide.

What is the SMILES notation for N-[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?

The canonical SMILES for N-[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide is O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)ccnc5[nH]4)c3c2)c1)c1ccccc1.

What is the InChIKey of N-[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?

The InChIKey is ODBLTJGMPLKUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31FN8O2/c38-27-16-25(18-29(20-27)48-15-14-46-12-4-5-13-46)30-10-11-40-35-33(30)42-36(43-35)34-31-19-24(8-9-32(31)44-45-34)26-17-28(22-39-21-26)41-37(47)23-6-2-1-3-7-23/h1-3,6-11,16-22H,4-5,12-15H2,(H,41,47)(H,44,45)(H,40,42,43).

What are the key properties of N-[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?

N-[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide has a molecular weight of 638.71 g/mol, XLogP of 7.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 136937793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).