4-[6-[2-[2-[5-[2-[2-[5-[3-(1,1-difluoro-2-methylprop-2-enyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-indazol-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-pyrazolo[4,3-b]pyridin-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one

C54H41F8N13O4 — CID 148589130

About 4-[6-[2-[2-[5-[2-[2-[5-[3-(1,1-difluoro-2-methylprop-2-enyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-indazol-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-pyrazolo[4,3-b]pyridin-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one

4-[6-[2-[2-[5-[2-[2-[5-[3-(1,1-difluoro-2-methylprop-2-enyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-indazol-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-pyrazolo[4,3-b]pyridin-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one (PubChem CID 148589130) has the molecular formula C54H41F8N13O4 and a molecular weight of 1087.99 g/mol. Its IUPAC name is 4-[6-[2-[2-[5-[2-[2-[5-[3-(1,1-difluoro-2-methylprop-2-enyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-indazol-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-pyrazolo[4,3-b]pyridin-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one.

Molecular Properties

• Compound Name: 4-[6-[2-[2-[5-[2-[2-[5-[3-(1,1-difluoro-2-methylprop-2-enyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-indazol-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-pyrazolo[4,3-b]pyridin-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one
• PubChem CID: 148589130
• Molecular Formula: C54H41F8N13O4
• Molecular Weight: 1087.99 g/mol
• Exact Mass: 1087.33
• IUPAC Name: 4-[6-[2-[2-[5-[2-[2-[5-[3-(1,1-difluoro-2-methylprop-2-enyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-indazol-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-pyrazolo[4,3-b]pyridin-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one
• SMILES: C=C(C)C(F)(F)c1c(C)[nH]c2ncc(-c3ccc4[nH]n(CCc5[nH]c6ncc(-c7ccc8[nH]n(CCc9[nH]c%10ncc(-c%11cccc(N%12CCOCC%12=O)n%11)cc%10c9C(F)(F)F)c(=O)c8n7)cc6c5C(F)(F)F)c(=O)c4c3)cc12
• InChI: InChI=1S/C54H41F8N13O4/c1-25(2)52(55,56)43-26(3)66-47-32(43)18-28(21-63-47)27-7-8-37-31(17-27)50(77)74(71-37)13-11-38-45(54(60,61)62)34-20-30(23-65-49(34)69-38)36-9-10-40-46(68-36)51(78)75(72-40)14-12-39-44(53(57,58)59)33-19-29(22-64-48(33)70-39)35-5-4-6-41(67-35)73-15-16-79-24-42(73)76/h4-10,17-23,71-72H,1,11-16,24H2,2-3H3,(H,63,66)(H,64,70)(H,65,69)
• InChIKey: NAHCFKZKXVDDAR-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 216.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.99
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[2-[5-[2-[2-[5-[3-(1,1-difluoro-2-methylprop-2-enyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-indazol-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-pyrazolo[4,3-b]pyridin-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one?

The IUPAC name of 4-[6-[2-[2-[5-[2-[2-[5-[3-(1,1-difluoro-2-methylprop-2-enyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-indazol-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-pyrazolo[4,3-b]pyridin-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one (CID 148589130) is 4-[6-[2-[2-[5-[2-[2-[5-[3-(1,1-difluoro-2-methylprop-2-enyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-indazol-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-pyrazolo[4,3-b]pyridin-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one.

What is the SMILES notation for 4-[6-[2-[2-[5-[2-[2-[5-[3-(1,1-difluoro-2-methylprop-2-enyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-indazol-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-pyrazolo[4,3-b]pyridin-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one?

The canonical SMILES for 4-[6-[2-[2-[5-[2-[2-[5-[3-(1,1-difluoro-2-methylprop-2-enyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-indazol-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-pyrazolo[4,3-b]pyridin-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one is C=C(C)C(F)(F)c1c(C)[nH]c2ncc(-c3ccc4[nH]n(CCc5[nH]c6ncc(-c7ccc8[nH]n(CCc9[nH]c%10ncc(-c%11cccc(N%12CCOCC%12=O)n%11)cc%10c9C(F)(F)F)c(=O)c8n7)cc6c5C(F)(F)F)c(=O)c4c3)cc12.

What is the InChIKey of 4-[6-[2-[2-[5-[2-[2-[5-[3-(1,1-difluoro-2-methylprop-2-enyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-indazol-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-pyrazolo[4,3-b]pyridin-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one?

The InChIKey is NAHCFKZKXVDDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41F8N13O4/c1-25(2)52(55,56)43-26(3)66-47-32(43)18-28(21-63-47)27-7-8-37-31(17-27)50(77)74(71-37)13-11-38-45(54(60,61)62)34-20-30(23-65-49(34)69-38)36-9-10-40-46(68-36)51(78)75(72-40)14-12-39-44(53(57,58)59)33-19-29(22-64-48(33)70-39)35-5-4-6-41(67-35)73-15-16-79-24-42(73)76/h4-10,17-23,71-72H,1,11-16,24H2,2-3H3,(H,63,66)(H,64,70)(H,65,69).

What are the key properties of 4-[6-[2-[2-[5-[2-[2-[5-[3-(1,1-difluoro-2-methylprop-2-enyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-indazol-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-pyrazolo[4,3-b]pyridin-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one?

4-[6-[2-[2-[5-[2-[2-[5-[3-(1,1-difluoro-2-methylprop-2-enyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-indazol-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-pyrazolo[4,3-b]pyridin-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one has a molecular weight of 1087.99 g/mol, XLogP of 10.26, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-[2-[5-[2-[2-[5-[3-(1,1-difluoro-2-methylprop-2-enyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-indazol-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-pyrazolo[4,3-b]pyridin-2-yl]ethyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one is sourced from PubChem (CID 148589130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).