4-[7-(2,6-diazaspiro[3.3]heptan-2-yl)-3-[2-fluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile

C29H27F2N7O — CID 154698699

About 4-[7-(2,6-diazaspiro[3.3]heptan-2-yl)-3-[2-fluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile

4-[7-(2,6-diazaspiro[3.3]heptan-2-yl)-3-[2-fluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (PubChem CID 154698699) has the molecular formula C29H27F2N7O and a molecular weight of 527.58 g/mol. Its IUPAC name is 4-[7-(2,6-diazaspiro[3.3]heptan-2-yl)-3-[2-fluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[7-(2,6-diazaspiro[3.3]heptan-2-yl)-3-[2-fluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
• PubChem CID: 154698699
• Molecular Formula: C29H27F2N7O
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.22
• IUPAC Name: 4-[7-(2,6-diazaspiro[3.3]heptan-2-yl)-3-[2-fluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
• SMILES: CO[C@H]1CCN(c2ccc(-n3c(-c4ccc(C#N)c(F)c4)nc4c(N5CC6(CNC6)C5)ccnc43)c(F)c2)C1
• InChI: InChI=1S/C29H27F2N7O/c1-39-21-7-9-36(13-21)20-4-5-24(23(31)11-20)38-27(18-2-3-19(12-32)22(30)10-18)35-26-25(6-8-34-28(26)38)37-16-29(17-37)14-33-15-29/h2-6,8,10-11,21,33H,7,9,13-17H2,1H3/t21-/m0/s1
• InChIKey: BVMZTYLGGBGJAL-NRFANRHFSA-N
• XLogP: 3.87
• TPSA: 82.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[7-(2,6-diazaspiro[3.3]heptan-2-yl)-3-[2-fluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[7-(2,6-diazaspiro[3.3]heptan-2-yl)-3-[2-fluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (CID 154698699) is 4-[7-(2,6-diazaspiro[3.3]heptan-2-yl)-3-[2-fluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[7-(2,6-diazaspiro[3.3]heptan-2-yl)-3-[2-fluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[7-(2,6-diazaspiro[3.3]heptan-2-yl)-3-[2-fluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is CO[C@H]1CCN(c2ccc(-n3c(-c4ccc(C#N)c(F)c4)nc4c(N5CC6(CNC6)C5)ccnc43)c(F)c2)C1.

What is the InChIKey of 4-[7-(2,6-diazaspiro[3.3]heptan-2-yl)-3-[2-fluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?

The InChIKey is BVMZTYLGGBGJAL-NRFANRHFSA-N. The full InChI is InChI=1S/C29H27F2N7O/c1-39-21-7-9-36(13-21)20-4-5-24(23(31)11-20)38-27(18-2-3-19(12-32)22(30)10-18)35-26-25(6-8-34-28(26)38)37-16-29(17-37)14-33-15-29/h2-6,8,10-11,21,33H,7,9,13-17H2,1H3/t21-/m0/s1.

What are the key properties of 4-[7-(2,6-diazaspiro[3.3]heptan-2-yl)-3-[2-fluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?

4-[7-(2,6-diazaspiro[3.3]heptan-2-yl)-3-[2-fluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile has a molecular weight of 527.58 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(2,6-diazaspiro[3.3]heptan-2-yl)-3-[2-fluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 154698699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).