4-[7-(3-aminopiperidin-1-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile

C28H25F4N7 — CID 154665607

About 4-[7-(3-aminopiperidin-1-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile

4-[7-(3-aminopiperidin-1-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (PubChem CID 154665607) has the molecular formula C28H25F4N7 and a molecular weight of 535.55 g/mol. Its IUPAC name is 4-[7-(3-aminopiperidin-1-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[7-(3-aminopiperidin-1-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
• PubChem CID: 154665607
• Molecular Formula: C28H25F4N7
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.21
• IUPAC Name: 4-[7-(3-aminopiperidin-1-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
• SMILES: N#Cc1ccc(-c2nc3c(N4CCCC(N)C4)ccnc3n2-c2ccc(N3CCC(F)(F)C3)cc2F)cc1F
• InChI: InChI=1S/C28H25F4N7/c29-21-12-17(3-4-18(21)14-33)26-36-25-24(37-10-1-2-19(34)15-37)7-9-35-27(25)39(26)23-6-5-20(13-22(23)30)38-11-8-28(31,32)16-38/h3-7,9,12-13,19H,1-2,8,10-11,15-16,34H2
• InChIKey: AATWMJVSUWRNOL-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 87.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[7-(3-aminopiperidin-1-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (CID 154665607) is 4-[7-(3-aminopiperidin-1-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.

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

The canonical SMILES for 4-[7-(3-aminopiperidin-1-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2nc3c(N4CCCC(N)C4)ccnc3n2-c2ccc(N3CCC(F)(F)C3)cc2F)cc1F.

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

The InChIKey is AATWMJVSUWRNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N7/c29-21-12-17(3-4-18(21)14-33)26-36-25-24(37-10-1-2-19(34)15-37)7-9-35-27(25)39(26)23-6-5-20(13-22(23)30)38-11-8-28(31,32)16-38/h3-7,9,12-13,19H,1-2,8,10-11,15-16,34H2.

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

4-[7-(3-aminopiperidin-1-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile has a molecular weight of 535.55 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(3-aminopiperidin-1-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 154665607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).