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

C30H31F2N7O — CID 155026327

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

4-[7-(3-aminopiperidin-1-yl)-3-[2-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (PubChem CID 155026327) has the molecular formula C30H31F2N7O and a molecular weight of 543.62 g/mol. Its IUPAC name is 4-[7-(3-aminopiperidin-1-yl)-3-[2-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[7-(3-aminopiperidin-1-yl)-3-[2-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
• PubChem CID: 155026327
• Molecular Formula: C30H31F2N7O
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.26
• IUPAC Name: 4-[7-(3-aminopiperidin-1-yl)-3-[2-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
• SMILES: COCC1CCN(c2ccc(-n3c(-c4ccc(C#N)c(F)c4)nc4c(N5CCCC(N)C5)ccnc43)c(F)c2)C1
• InChI: InChI=1S/C30H31F2N7O/c1-40-18-19-9-12-37(16-19)23-6-7-26(25(32)14-23)39-29(20-4-5-21(15-33)24(31)13-20)36-28-27(8-10-35-30(28)39)38-11-2-3-22(34)17-38/h4-8,10,13-14,19,22H,2-3,9,11-12,16-18,34H2,1H3
• InChIKey: NFLLXSHWDWBSQX-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 96.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[7-(3-aminopiperidin-1-yl)-3-[2-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (CID 155026327) is 4-[7-(3-aminopiperidin-1-yl)-3-[2-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.

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

The canonical SMILES for 4-[7-(3-aminopiperidin-1-yl)-3-[2-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is COCC1CCN(c2ccc(-n3c(-c4ccc(C#N)c(F)c4)nc4c(N5CCCC(N)C5)ccnc43)c(F)c2)C1.

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

The InChIKey is NFLLXSHWDWBSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N7O/c1-40-18-19-9-12-37(16-19)23-6-7-26(25(32)14-23)39-29(20-4-5-21(15-33)24(31)13-20)36-28-27(8-10-35-30(28)39)38-11-2-3-22(34)17-38/h4-8,10,13-14,19,22H,2-3,9,11-12,16-18,34H2,1H3.

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

4-[7-(3-aminopiperidin-1-yl)-3-[2-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile has a molecular weight of 543.62 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(3-aminopiperidin-1-yl)-3-[2-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 155026327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).