4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[2,2-difluoro-7-[5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine

C48H40F4N6O5S2 — CID 134443558

About 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[2,2-difluoro-7-[5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine

4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[2,2-difluoro-7-[5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine (PubChem CID 134443558) has the molecular formula C48H40F4N6O5S2 and a molecular weight of 921.01 g/mol. Its IUPAC name is 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[2,2-difluoro-7-[5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine.

Molecular Properties

• Compound Name: 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[2,2-difluoro-7-[5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine
• PubChem CID: 134443558
• Molecular Formula: C48H40F4N6O5S2
• Molecular Weight: 921.01 g/mol
• Exact Mass: 920.24
• IUPAC Name: 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[2,2-difluoro-7-[5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine
• SMILES: CC(c1ccc(-c2cnc3[nH]cc(-c4ccc(-n5cc(-c6ccc7c(c6)OC(F)(F)O7)c6cc(-c7ccc(C(C)N8CCOCC8)s7)cnc65)c5c4OC(F)(F)O5)c3c2)s1)N1CCCC1
• InChI: InChI=1S/C48H40F4N6O5S2/c1-26(56-13-3-4-14-56)39-9-11-41(64-39)29-19-32-34(24-54-45(32)53-22-29)31-6-7-36(44-43(31)62-48(51,52)63-44)58-25-35(28-5-8-37-38(21-28)61-47(49,50)60-37)33-20-30(23-55-46(33)58)42-12-10-40(65-42)27(2)57-15-17-59-18-16-57/h5-12,19-27H,3-4,13-18H2,1-2H3,(H,53,54)
• InChIKey: BSBINONKDGHJTB-UHFFFAOYSA-N
• XLogP: 11.89
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.01
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[2,2-difluoro-7-[5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine?

The IUPAC name of 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[2,2-difluoro-7-[5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine (CID 134443558) is 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[2,2-difluoro-7-[5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine.

What is the SMILES notation for 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[2,2-difluoro-7-[5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine?

The canonical SMILES for 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[2,2-difluoro-7-[5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine is CC(c1ccc(-c2cnc3[nH]cc(-c4ccc(-n5cc(-c6ccc7c(c6)OC(F)(F)O7)c6cc(-c7ccc(C(C)N8CCOCC8)s7)cnc65)c5c4OC(F)(F)O5)c3c2)s1)N1CCCC1.

What is the InChIKey of 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[2,2-difluoro-7-[5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine?

The InChIKey is BSBINONKDGHJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40F4N6O5S2/c1-26(56-13-3-4-14-56)39-9-11-41(64-39)29-19-32-34(24-54-45(32)53-22-29)31-6-7-36(44-43(31)62-48(51,52)63-44)58-25-35(28-5-8-37-38(21-28)61-47(49,50)60-37)33-20-30(23-55-46(33)58)42-12-10-40(65-42)27(2)57-15-17-59-18-16-57/h5-12,19-27H,3-4,13-18H2,1-2H3,(H,53,54).

What are the key properties of 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[2,2-difluoro-7-[5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine?

4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[2,2-difluoro-7-[5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine has a molecular weight of 921.01 g/mol, XLogP of 11.89, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[2,2-difluoro-7-[5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine is sourced from PubChem (CID 134443558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).