bis(butanedioic acid);bis(N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide)

C64H78F4N14O12S2 — CID 157248000

About bis(butanedioic acid);bis(N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide)

bis(butanedioic acid);bis(N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide) (PubChem CID 157248000) has the molecular formula C64H78F4N14O12S2 and a molecular weight of 1375.54 g/mol. Its IUPAC name is bis(butanedioic acid);bis(N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide).

Molecular Properties

• Compound Name: bis(butanedioic acid);bis(N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide)
• PubChem CID: 157248000
• Molecular Formula: C64H78F4N14O12S2
• Molecular Weight: 1375.54 g/mol
• Exact Mass: 1374.53
• IUPAC Name: bis(butanedioic acid);bis(N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide)
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CC)CC4)ccc32)c1F.CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CC)CC4)ccc32)c1F.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O
• InChI: InChI=1S/2C28H33F2N7O2S.2C4H6O4/c2*1-4-14-40(38,39)34-23-7-6-22(29)28(26(23)30)37-17-21(19-15-31-18-32-16-19)27-24(37)8-9-25(33-27)35(3)20-10-12-36(5-2)13-11-20;2*5-3(6)1-2-4(7)8/h2*6-9,15-18,20,34H,4-5,10-14H2,1-3H3;2*1-2H2,(H,5,6)(H,7,8)
• InChIKey: AVZXLHFPJRIAQV-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 341.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1375.54
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of bis(butanedioic acid);bis(N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide)?

The IUPAC name of bis(butanedioic acid);bis(N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide) (CID 157248000) is bis(butanedioic acid);bis(N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide).

What is the SMILES notation for bis(butanedioic acid);bis(N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide)?

The canonical SMILES for bis(butanedioic acid);bis(N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide) is CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CC)CC4)ccc32)c1F.CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CC)CC4)ccc32)c1F.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.

What is the InChIKey of bis(butanedioic acid);bis(N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide)?

The InChIKey is AVZXLHFPJRIAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H33F2N7O2S.2C4H6O4/c2*1-4-14-40(38,39)34-23-7-6-22(29)28(26(23)30)37-17-21(19-15-31-18-32-16-19)27-24(37)8-9-25(33-27)35(3)20-10-12-36(5-2)13-11-20;2*5-3(6)1-2-4(7)8/h2*6-9,15-18,20,34H,4-5,10-14H2,1-3H3;2*1-2H2,(H,5,6)(H,7,8).

What are the key properties of bis(butanedioic acid);bis(N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide)?

bis(butanedioic acid);bis(N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide) has a molecular weight of 1375.54 g/mol, XLogP of 9.54, 24 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(butanedioic acid);bis(N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide) is sourced from PubChem (CID 157248000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).