1-[1-[2-[5-(2-fluorophenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one

C29H29FN8O2 — CID 70992199

About 1-[1-[2-[5-(2-fluorophenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one

1-[1-[2-[5-(2-fluorophenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one (PubChem CID 70992199) has the molecular formula C29H29FN8O2 and a molecular weight of 540.60 g/mol. Its IUPAC name is 1-[1-[2-[5-(2-fluorophenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[1-[2-[5-(2-fluorophenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
• PubChem CID: 70992199
• Molecular Formula: C29H29FN8O2
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.24
• IUPAC Name: 1-[1-[2-[5-(2-fluorophenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
• SMILES: O=C(Cn1cc(-c2ccccc2F)c2c(N3CCCC3)ncnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
• InChI: InChI=1S/C29H29FN8O2/c30-22-7-2-1-6-20(22)21-16-37(28-25(21)27(32-18-33-28)36-12-3-4-13-36)17-24(39)35-14-9-19(10-15-35)38-23-8-5-11-31-26(23)34-29(38)40/h1-2,5-8,11,16,18-19H,3-4,9-10,12-15,17H2,(H,31,34,40)
• InChIKey: RLOAYEAWSUHFDH-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 104.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[5-(2-fluorophenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?

The IUPAC name of 1-[1-[2-[5-(2-fluorophenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one (CID 70992199) is 1-[1-[2-[5-(2-fluorophenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one.

What is the SMILES notation for 1-[1-[2-[5-(2-fluorophenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?

The canonical SMILES for 1-[1-[2-[5-(2-fluorophenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one is O=C(Cn1cc(-c2ccccc2F)c2c(N3CCCC3)ncnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.

What is the InChIKey of 1-[1-[2-[5-(2-fluorophenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?

The InChIKey is RLOAYEAWSUHFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN8O2/c30-22-7-2-1-6-20(22)21-16-37(28-25(21)27(32-18-33-28)36-12-3-4-13-36)17-24(39)35-14-9-19(10-15-35)38-23-8-5-11-31-26(23)34-29(38)40/h1-2,5-8,11,16,18-19H,3-4,9-10,12-15,17H2,(H,31,34,40).

What are the key properties of 1-[1-[2-[5-(2-fluorophenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?

1-[1-[2-[5-(2-fluorophenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 540.60 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[5-(2-fluorophenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 70992199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).