3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-5-(2-piperazin-1-yl-1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine

C23H21ClF4N6O — CID 71467537

About 3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-5-(2-piperazin-1-yl-1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine

3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-5-(2-piperazin-1-yl-1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 71467537) has the molecular formula C23H21ClF4N6O and a molecular weight of 508.91 g/mol. Its IUPAC name is 3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-5-(2-piperazin-1-yl-1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-5-(2-piperazin-1-yl-1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 71467537
• Molecular Formula: C23H21ClF4N6O
• Molecular Weight: 508.91 g/mol
• Exact Mass: 508.14
• IUPAC Name: 3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-5-(2-piperazin-1-yl-1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine
• SMILES: FC[C@H](c1c(OC(F)F)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnc(N4CCNCC4)[nH]3)cc12
• InChI: InChI=1S/C23H21ClF4N6O/c24-20-16(26)1-2-18(35-22(27)28)19(20)14(8-25)15-10-31-21-13(15)7-12(9-30-21)17-11-32-23(33-17)34-5-3-29-4-6-34/h1-2,7,9-11,14,22,29H,3-6,8H2,(H,30,31)(H,32,33)/t14-/m0/s1
• InChIKey: HUAWRQKINYTNAQ-AWEZNQCLSA-N
• XLogP: 4.86
• TPSA: 81.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.91
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-5-(2-piperazin-1-yl-1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-5-(2-piperazin-1-yl-1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine (CID 71467537) is 3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-5-(2-piperazin-1-yl-1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-5-(2-piperazin-1-yl-1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-5-(2-piperazin-1-yl-1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine is FC[C@H](c1c(OC(F)F)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnc(N4CCNCC4)[nH]3)cc12.

What is the InChIKey of 3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-5-(2-piperazin-1-yl-1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is HUAWRQKINYTNAQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21ClF4N6O/c24-20-16(26)1-2-18(35-22(27)28)19(20)14(8-25)15-10-31-21-13(15)7-12(9-30-21)17-11-32-23(33-17)34-5-3-29-4-6-34/h1-2,7,9-11,14,22,29H,3-6,8H2,(H,30,31)(H,32,33)/t14-/m0/s1.

What are the key properties of 3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-5-(2-piperazin-1-yl-1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine?

3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-5-(2-piperazin-1-yl-1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 508.91 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-5-(2-piperazin-1-yl-1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 71467537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).