4-[7-[(3R)-3-aminoazepan-1-yl]-3-[2-fluoro-4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile

C31H33F2N7O — CID 154698680

About 4-[7-[(3R)-3-aminoazepan-1-yl]-3-[2-fluoro-4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile

4-[7-[(3R)-3-aminoazepan-1-yl]-3-[2-fluoro-4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (PubChem CID 154698680) has the molecular formula C31H33F2N7O and a molecular weight of 557.65 g/mol. Its IUPAC name is 4-[7-[(3R)-3-aminoazepan-1-yl]-3-[2-fluoro-4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[7-[(3R)-3-aminoazepan-1-yl]-3-[2-fluoro-4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
• PubChem CID: 154698680
• Molecular Formula: C31H33F2N7O
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.27
• IUPAC Name: 4-[7-[(3R)-3-aminoazepan-1-yl]-3-[2-fluoro-4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
• SMILES: COC[C@H]1CCN(c2ccc(-n3c(-c4ccc(C#N)c(F)c4)nc4c(N5CCCC[C@@H](N)C5)ccnc43)c(F)c2)C1
• InChI: InChI=1S/C31H33F2N7O/c1-41-19-20-10-13-38(17-20)24-7-8-27(26(33)15-24)40-30(21-5-6-22(16-34)25(32)14-21)37-29-28(9-11-36-31(29)40)39-12-3-2-4-23(35)18-39/h5-9,11,14-15,20,23H,2-4,10,12-13,17-19,35H2,1H3/t20-,23+/m0/s1
• InChIKey: DGQMEBQELSYAKK-NZQKXSOJSA-N
• XLogP: 5.03
• TPSA: 96.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(3R)-3-aminoazepan-1-yl]-3-[2-fluoro-4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[7-[(3R)-3-aminoazepan-1-yl]-3-[2-fluoro-4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (CID 154698680) is 4-[7-[(3R)-3-aminoazepan-1-yl]-3-[2-fluoro-4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[7-[(3R)-3-aminoazepan-1-yl]-3-[2-fluoro-4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[7-[(3R)-3-aminoazepan-1-yl]-3-[2-fluoro-4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is COC[C@H]1CCN(c2ccc(-n3c(-c4ccc(C#N)c(F)c4)nc4c(N5CCCC[C@@H](N)C5)ccnc43)c(F)c2)C1.

What is the InChIKey of 4-[7-[(3R)-3-aminoazepan-1-yl]-3-[2-fluoro-4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?

The InChIKey is DGQMEBQELSYAKK-NZQKXSOJSA-N. The full InChI is InChI=1S/C31H33F2N7O/c1-41-19-20-10-13-38(17-20)24-7-8-27(26(33)15-24)40-30(21-5-6-22(16-34)25(32)14-21)37-29-28(9-11-36-31(29)40)39-12-3-2-4-23(35)18-39/h5-9,11,14-15,20,23H,2-4,10,12-13,17-19,35H2,1H3/t20-,23+/m0/s1.

What are the key properties of 4-[7-[(3R)-3-aminoazepan-1-yl]-3-[2-fluoro-4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?

4-[7-[(3R)-3-aminoazepan-1-yl]-3-[2-fluoro-4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile has a molecular weight of 557.65 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[(3R)-3-aminoazepan-1-yl]-3-[2-fluoro-4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 154698680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).