4-[7-(2,7-diazaspiro[4.4]nonan-2-yl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile

C31H31F2N7O — CID 154665634

About 4-[7-(2,7-diazaspiro[4.4]nonan-2-yl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile

4-[7-(2,7-diazaspiro[4.4]nonan-2-yl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (PubChem CID 154665634) has the molecular formula C31H31F2N7O and a molecular weight of 555.63 g/mol. Its IUPAC name is 4-[7-(2,7-diazaspiro[4.4]nonan-2-yl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[7-(2,7-diazaspiro[4.4]nonan-2-yl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
• PubChem CID: 154665634
• Molecular Formula: C31H31F2N7O
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.26
• IUPAC Name: 4-[7-(2,7-diazaspiro[4.4]nonan-2-yl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
• SMILES: COC1CCN(c2ccc(-n3c(-c4ccc(C#N)c(F)c4)nc4c(N5CCC6(CCNC6)C5)ccnc43)c(F)c2)C1
• InChI: InChI=1S/C31H31F2N7O/c1-41-23-7-12-38(17-23)22-4-5-26(25(33)15-22)40-29(20-2-3-21(16-34)24(32)14-20)37-28-27(6-10-36-30(28)40)39-13-9-31(19-39)8-11-35-18-31/h2-6,10,14-15,23,35H,7-9,11-13,17-19H2,1H3
• InChIKey: HTHUILYTMDLPCH-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 82.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[7-(2,7-diazaspiro[4.4]nonan-2-yl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[7-(2,7-diazaspiro[4.4]nonan-2-yl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (CID 154665634) is 4-[7-(2,7-diazaspiro[4.4]nonan-2-yl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[7-(2,7-diazaspiro[4.4]nonan-2-yl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[7-(2,7-diazaspiro[4.4]nonan-2-yl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is COC1CCN(c2ccc(-n3c(-c4ccc(C#N)c(F)c4)nc4c(N5CCC6(CCNC6)C5)ccnc43)c(F)c2)C1.

What is the InChIKey of 4-[7-(2,7-diazaspiro[4.4]nonan-2-yl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?

The InChIKey is HTHUILYTMDLPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N7O/c1-41-23-7-12-38(17-23)22-4-5-26(25(33)15-22)40-29(20-2-3-21(16-34)24(32)14-20)37-28-27(6-10-36-30(28)40)39-13-9-31(19-39)8-11-35-18-31/h2-6,10,14-15,23,35H,7-9,11-13,17-19H2,1H3.

What are the key properties of 4-[7-(2,7-diazaspiro[4.4]nonan-2-yl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?

4-[7-(2,7-diazaspiro[4.4]nonan-2-yl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile has a molecular weight of 555.63 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(2,7-diazaspiro[4.4]nonan-2-yl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 154665634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).