1-[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-[2-(2,2-difluoroethylamino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone

C23H23ClF2N8O — CID 25183197

About 1-[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-[2-(2,2-difluoroethylamino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone

1-[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-[2-(2,2-difluoroethylamino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 25183197) has the molecular formula C23H23ClF2N8O and a molecular weight of 500.94 g/mol. Its IUPAC name is 1-[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-[2-(2,2-difluoroethylamino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-[2-(2,2-difluoroethylamino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
• PubChem CID: 25183197
• Molecular Formula: C23H23ClF2N8O
• Molecular Weight: 500.94 g/mol
• Exact Mass: 500.17
• IUPAC Name: 1-[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-[2-(2,2-difluoroethylamino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(n2cc(-c3ccnc(NCC(F)F)n3)c(-c3cnc4[nH]cc(Cl)c4c3)n2)CC1
• InChI: InChI=1S/C23H23ClF2N8O/c1-13(35)33-6-3-15(4-7-33)34-12-17(19-2-5-27-23(31-19)30-11-20(25)26)21(32-34)14-8-16-18(24)10-29-22(16)28-9-14/h2,5,8-10,12,15,20H,3-4,6-7,11H2,1H3,(H,28,29)(H,27,30,31)
• InChIKey: WAAVOMGVEZMRQC-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.94
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-[2-(2,2-difluoroethylamino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-[2-(2,2-difluoroethylamino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone (CID 25183197) is 1-[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-[2-(2,2-difluoroethylamino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-[2-(2,2-difluoroethylamino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-[2-(2,2-difluoroethylamino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2cc(-c3ccnc(NCC(F)F)n3)c(-c3cnc4[nH]cc(Cl)c4c3)n2)CC1.

What is the InChIKey of 1-[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-[2-(2,2-difluoroethylamino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?

The InChIKey is WAAVOMGVEZMRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N8O/c1-13(35)33-6-3-15(4-7-33)34-12-17(19-2-5-27-23(31-19)30-11-20(25)26)21(32-34)14-8-16-18(24)10-29-22(16)28-9-14/h2,5,8-10,12,15,20H,3-4,6-7,11H2,1H3,(H,28,29)(H,27,30,31).

What are the key properties of 1-[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-[2-(2,2-difluoroethylamino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?

1-[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-[2-(2,2-difluoroethylamino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 500.94 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-[2-(2,2-difluoroethylamino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 25183197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).