1-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3-[4-[2,4-difluoro-5-methoxy-3-[[5-[1-[2-(2-methoxyethylamino)ethyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]butan-2-ylamino]propan-2-ol

C49H54F4N10O6 — CID 146304430

About 1-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3-[4-[2,4-difluoro-5-methoxy-3-[[5-[1-[2-(2-methoxyethylamino)ethyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]butan-2-ylamino]propan-2-ol

1-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3-[4-[2,4-difluoro-5-methoxy-3-[[5-[1-[2-(2-methoxyethylamino)ethyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]butan-2-ylamino]propan-2-ol (PubChem CID 146304430) has the molecular formula C49H54F4N10O6 and a molecular weight of 955.03 g/mol. Its IUPAC name is 1-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3-[4-[2,4-difluoro-5-methoxy-3-[[5-[1-[2-(2-methoxyethylamino)ethyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]butan-2-ylamino]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3-[4-[2,4-difluoro-5-methoxy-3-[[5-[1-[2-(2-methoxyethylamino)ethyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]butan-2-ylamino]propan-2-ol
• PubChem CID: 146304430
• Molecular Formula: C49H54F4N10O6
• Molecular Weight: 955.03 g/mol
• Exact Mass: 954.42
• IUPAC Name: 1-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3-[4-[2,4-difluoro-5-methoxy-3-[[5-[1-[2-(2-methoxyethylamino)ethyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]butan-2-ylamino]propan-2-ol
• SMILES: COCCNCCn1cc(-c2cnc3[nH]cc(Cc4c(F)c(OC)cc(OCCC(C)NCC(O)Cn5cc(-c6cnc7[nH]cc(Cc8c(F)c(OC)cc(OC)c8F)c7c6)cn5)c4F)c3c2)cn1
• InChI: InChI=1S/C49H54F4N10O6/c1-28(55-24-35(64)27-63-26-34(23-61-63)30-13-37-31(20-58-49(37)57-19-30)14-38-44(50)40(66-3)16-41(67-4)45(38)51)6-10-69-43-17-42(68-5)46(52)39(47(43)53)15-32-21-59-48-36(32)12-29(18-56-48)33-22-60-62(25-33)9-7-54-8-11-65-2/h12-13,16-23,25-26,28,35,54-55,64H,6-11,14-15,24,27H2,1-5H3,(H,56,59)(H,57,58)
• InChIKey: GAJFKGTZPBIFFG-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 183.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.03
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3-[4-[2,4-difluoro-5-methoxy-3-[[5-[1-[2-(2-methoxyethylamino)ethyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]butan-2-ylamino]propan-2-ol?

The IUPAC name of 1-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3-[4-[2,4-difluoro-5-methoxy-3-[[5-[1-[2-(2-methoxyethylamino)ethyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]butan-2-ylamino]propan-2-ol (CID 146304430) is 1-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3-[4-[2,4-difluoro-5-methoxy-3-[[5-[1-[2-(2-methoxyethylamino)ethyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]butan-2-ylamino]propan-2-ol.

What is the SMILES notation for 1-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3-[4-[2,4-difluoro-5-methoxy-3-[[5-[1-[2-(2-methoxyethylamino)ethyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]butan-2-ylamino]propan-2-ol?

The canonical SMILES for 1-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3-[4-[2,4-difluoro-5-methoxy-3-[[5-[1-[2-(2-methoxyethylamino)ethyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]butan-2-ylamino]propan-2-ol is COCCNCCn1cc(-c2cnc3[nH]cc(Cc4c(F)c(OC)cc(OCCC(C)NCC(O)Cn5cc(-c6cnc7[nH]cc(Cc8c(F)c(OC)cc(OC)c8F)c7c6)cn5)c4F)c3c2)cn1.

What is the InChIKey of 1-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3-[4-[2,4-difluoro-5-methoxy-3-[[5-[1-[2-(2-methoxyethylamino)ethyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]butan-2-ylamino]propan-2-ol?

The InChIKey is GAJFKGTZPBIFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54F4N10O6/c1-28(55-24-35(64)27-63-26-34(23-61-63)30-13-37-31(20-58-49(37)57-19-30)14-38-44(50)40(66-3)16-41(67-4)45(38)51)6-10-69-43-17-42(68-5)46(52)39(47(43)53)15-32-21-59-48-36(32)12-29(18-56-48)33-22-60-62(25-33)9-7-54-8-11-65-2/h12-13,16-23,25-26,28,35,54-55,64H,6-11,14-15,24,27H2,1-5H3,(H,56,59)(H,57,58).

What are the key properties of 1-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3-[4-[2,4-difluoro-5-methoxy-3-[[5-[1-[2-(2-methoxyethylamino)ethyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]butan-2-ylamino]propan-2-ol?

1-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3-[4-[2,4-difluoro-5-methoxy-3-[[5-[1-[2-(2-methoxyethylamino)ethyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]butan-2-ylamino]propan-2-ol has a molecular weight of 955.03 g/mol, XLogP of 6.97, 24 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3-[4-[2,4-difluoro-5-methoxy-3-[[5-[1-[2-(2-methoxyethylamino)ethyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]butan-2-ylamino]propan-2-ol is sourced from PubChem (CID 146304430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).