N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-difluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

C92H64ClF11N12O8 — CID 159636007

About N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-difluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-difluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (PubChem CID 159636007) has the molecular formula C92H64ClF11N12O8 and a molecular weight of 1710.03 g/mol. Its IUPAC name is N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-difluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-difluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
• PubChem CID: 159636007
• Molecular Formula: C92H64ClF11N12O8
• Molecular Weight: 1710.03 g/mol
• Exact Mass: 1708.45
• IUPAC Name: N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-difluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)c(F)cc1F.C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)ccc1Cl.C=CC(=O)Nc1ccc(F)c(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)c1.C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)c1
• InChI: InChI=1S/C23H16ClF2N3O2.C23H15F4N3O2.C23H16F3N3O2.C23H17F2N3O2/c1-3-21(30)29-20-7-12(4-5-18(20)24)13-6-16-17(11-28-23(16)27-10-13)15-8-14(25)9-19(26)22(15)31-2;1-3-21(31)30-20-7-13(17(25)8-18(20)26)11-4-15-16(10-29-23(15)28-9-11)14-5-12(24)6-19(27)22(14)32-2;1-3-21(30)29-14-4-5-19(25)15(9-14)12-6-17-18(11-28-23(17)27-10-12)16-7-13(24)8-20(26)22(16)31-2;1-3-21(29)28-16-6-4-5-13(7-16)14-8-18-19(12-27-23(18)26-11-14)17-9-15(24)10-20(25)22(17)30-2/h3-11H,1H2,2H3,(H,27,28)(H,29,30);3-10H,1H2,2H3,(H,28,29)(H,30,31);3-11H,1H2,2H3,(H,27,28)(H,29,30);3-12H,1H2,2H3,(H,26,27)(H,28,29)
• InChIKey: MPTFUQDOYITDGU-UHFFFAOYSA-N
• XLogP: 22.30
• TPSA: 268.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1710.03
LogP ≤ 5	22.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-difluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-difluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (CID 159636007) is N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-difluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-difluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-difluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)c(F)cc1F.C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)ccc1Cl.C=CC(=O)Nc1ccc(F)c(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)c1.C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)c1.

What is the InChIKey of N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-difluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?

The InChIKey is MPTFUQDOYITDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N3O2.C23H15F4N3O2.C23H16F3N3O2.C23H17F2N3O2/c1-3-21(30)29-20-7-12(4-5-18(20)24)13-6-16-17(11-28-23(16)27-10-13)15-8-14(25)9-19(26)22(15)31-2;1-3-21(31)30-20-7-13(17(25)8-18(20)26)11-4-15-16(10-29-23(15)28-9-11)14-5-12(24)6-19(27)22(14)32-2;1-3-21(30)29-14-4-5-19(25)15(9-14)12-6-17-18(11-28-23(17)27-10-12)16-7-13(24)8-20(26)22(16)31-2;1-3-21(29)28-16-6-4-5-13(7-16)14-8-18-19(12-27-23(18)26-11-14)17-9-15(24)10-20(25)22(17)30-2/h3-11H,1H2,2H3,(H,27,28)(H,29,30);3-10H,1H2,2H3,(H,28,29)(H,30,31);3-11H,1H2,2H3,(H,27,28)(H,29,30);3-12H,1H2,2H3,(H,26,27)(H,28,29).

What are the key properties of N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-difluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?

N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-difluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide has a molecular weight of 1710.03 g/mol, XLogP of 22.30, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-difluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]prop-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 159636007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).