4-[1-[3-cyclopropyl-6-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one

C26H31FN6O4S — CID 123475365

About 4-[1-[3-cyclopropyl-6-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one

4-[1-[3-cyclopropyl-6-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 123475365) has the molecular formula C26H31FN6O4S and a molecular weight of 542.64 g/mol. Its IUPAC name is 4-[1-[3-cyclopropyl-6-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[3-cyclopropyl-6-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
• PubChem CID: 123475365
• Molecular Formula: C26H31FN6O4S
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.21
• IUPAC Name: 4-[1-[3-cyclopropyl-6-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
• SMILES: CC(Oc1nc(-c2ccc(N3CCN(S(C)(=O)=O)CC3)c(F)c2)cc2ncn(C3CC3)c12)C1CNC(=O)C1
• InChI: InChI=1S/C26H31FN6O4S/c1-16(18-12-24(34)28-14-18)37-26-25-22(29-15-33(25)19-4-5-19)13-21(30-26)17-3-6-23(20(27)11-17)31-7-9-32(10-8-31)38(2,35)36/h3,6,11,13,15-16,18-19H,4-5,7-10,12,14H2,1-2H3,(H,28,34)
• InChIKey: APALPCKSGLEHOS-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-cyclopropyl-6-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?

The IUPAC name of 4-[1-[3-cyclopropyl-6-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one (CID 123475365) is 4-[1-[3-cyclopropyl-6-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one.

What is the SMILES notation for 4-[1-[3-cyclopropyl-6-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?

The canonical SMILES for 4-[1-[3-cyclopropyl-6-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one is CC(Oc1nc(-c2ccc(N3CCN(S(C)(=O)=O)CC3)c(F)c2)cc2ncn(C3CC3)c12)C1CNC(=O)C1.

What is the InChIKey of 4-[1-[3-cyclopropyl-6-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?

The InChIKey is APALPCKSGLEHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O4S/c1-16(18-12-24(34)28-14-18)37-26-25-22(29-15-33(25)19-4-5-19)13-21(30-26)17-3-6-23(20(27)11-17)31-7-9-32(10-8-31)38(2,35)36/h3,6,11,13,15-16,18-19H,4-5,7-10,12,14H2,1-2H3,(H,28,34).

What are the key properties of 4-[1-[3-cyclopropyl-6-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?

4-[1-[3-cyclopropyl-6-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 542.64 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-cyclopropyl-6-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 123475365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).