N-[5-[5-fluoro-8-[4-[2-[4-fluoro-1-methyl-5-(4-methyl-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-4-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydropyrido[3,4-c]pyridazin-6-yl]-3-pyridinyl]-3-methylbutanamide

C50H37F2N15OS2 — CID 145034093

About N-[5-[5-fluoro-8-[4-[2-[4-fluoro-1-methyl-5-(4-methyl-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-4-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydropyrido[3,4-c]pyridazin-6-yl]-3-pyridinyl]-3-methylbutanamide

N-[5-[5-fluoro-8-[4-[2-[4-fluoro-1-methyl-5-(4-methyl-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-4-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydropyrido[3,4-c]pyridazin-6-yl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 145034093) has the molecular formula C50H37F2N15OS2 and a molecular weight of 966.08 g/mol. Its IUPAC name is N-[5-[5-fluoro-8-[4-[2-[4-fluoro-1-methyl-5-(4-methyl-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-4-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydropyrido[3,4-c]pyridazin-6-yl]-3-pyridinyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[5-[5-fluoro-8-[4-[2-[4-fluoro-1-methyl-5-(4-methyl-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-4-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydropyrido[3,4-c]pyridazin-6-yl]-3-pyridinyl]-3-methylbutanamide
• PubChem CID: 145034093
• Molecular Formula: C50H37F2N15OS2
• Molecular Weight: 966.08 g/mol
• Exact Mass: 965.27
• IUPAC Name: N-[5-[5-fluoro-8-[4-[2-[4-fluoro-1-methyl-5-(4-methyl-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-4-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydropyrido[3,4-c]pyridazin-6-yl]-3-pyridinyl]-3-methylbutanamide
• SMILES: Cc1ccncc1-c1ncc2c(c(-c3nc4c(-c5cscc5-c5nc(-c6cncc(NC(=O)CC(C)C)c6)c(F)c6c5NNC=C6c5nc6c(-c7ccsc7)nccc6[nH]5)nccc4[nH]3)nn2C)c1F
• InChI: InChI=1S/C50H37F2N15OS2/c1-23(2)13-35(68)59-27-14-26(15-54-16-27)40-38(51)36-29(49-60-32-6-10-55-41(45(32)63-49)25-8-12-69-20-25)18-58-65-47(36)44(62-40)31-22-70-21-30(31)43-46-33(7-11-56-43)61-50(64-46)48-37-34(67(4)66-48)19-57-42(39(37)52)28-17-53-9-5-24(28)3/h5-12,14-23,58,65H,13H2,1-4H3,(H,59,68)(H,60,63)(H,61,64)
• InChIKey: XTTVBNHEVZOEIM-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 205.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.08
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-fluoro-8-[4-[2-[4-fluoro-1-methyl-5-(4-methyl-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-4-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydropyrido[3,4-c]pyridazin-6-yl]-3-pyridinyl]-3-methylbutanamide?

The IUPAC name of N-[5-[5-fluoro-8-[4-[2-[4-fluoro-1-methyl-5-(4-methyl-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-4-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydropyrido[3,4-c]pyridazin-6-yl]-3-pyridinyl]-3-methylbutanamide (CID 145034093) is N-[5-[5-fluoro-8-[4-[2-[4-fluoro-1-methyl-5-(4-methyl-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-4-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydropyrido[3,4-c]pyridazin-6-yl]-3-pyridinyl]-3-methylbutanamide.

What is the SMILES notation for N-[5-[5-fluoro-8-[4-[2-[4-fluoro-1-methyl-5-(4-methyl-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-4-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydropyrido[3,4-c]pyridazin-6-yl]-3-pyridinyl]-3-methylbutanamide?

The canonical SMILES for N-[5-[5-fluoro-8-[4-[2-[4-fluoro-1-methyl-5-(4-methyl-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-4-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydropyrido[3,4-c]pyridazin-6-yl]-3-pyridinyl]-3-methylbutanamide is Cc1ccncc1-c1ncc2c(c(-c3nc4c(-c5cscc5-c5nc(-c6cncc(NC(=O)CC(C)C)c6)c(F)c6c5NNC=C6c5nc6c(-c7ccsc7)nccc6[nH]5)nccc4[nH]3)nn2C)c1F.

What is the InChIKey of N-[5-[5-fluoro-8-[4-[2-[4-fluoro-1-methyl-5-(4-methyl-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-4-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydropyrido[3,4-c]pyridazin-6-yl]-3-pyridinyl]-3-methylbutanamide?

The InChIKey is XTTVBNHEVZOEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37F2N15OS2/c1-23(2)13-35(68)59-27-14-26(15-54-16-27)40-38(51)36-29(49-60-32-6-10-55-41(45(32)63-49)25-8-12-69-20-25)18-58-65-47(36)44(62-40)31-22-70-21-30(31)43-46-33(7-11-56-43)61-50(64-46)48-37-34(67(4)66-48)19-57-42(39(37)52)28-17-53-9-5-24(28)3/h5-12,14-23,58,65H,13H2,1-4H3,(H,59,68)(H,60,63)(H,61,64).

What are the key properties of N-[5-[5-fluoro-8-[4-[2-[4-fluoro-1-methyl-5-(4-methyl-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-4-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydropyrido[3,4-c]pyridazin-6-yl]-3-pyridinyl]-3-methylbutanamide?

N-[5-[5-fluoro-8-[4-[2-[4-fluoro-1-methyl-5-(4-methyl-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-4-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydropyrido[3,4-c]pyridazin-6-yl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 966.08 g/mol, XLogP of 10.71, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-fluoro-8-[4-[2-[4-fluoro-1-methyl-5-(4-methyl-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-4-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydropyrido[3,4-c]pyridazin-6-yl]-3-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 145034093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).