N-[5-[4-fluoro-7-[4-[2-[4-fluoro-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[5,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide

C50H35F2N13OS2 — CID 145033091

About N-[5-[4-fluoro-7-[4-[2-[4-fluoro-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[5,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide

N-[5-[4-fluoro-7-[4-[2-[4-fluoro-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[5,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 145033091) has the molecular formula C50H35F2N13OS2 and a molecular weight of 936.05 g/mol. Its IUPAC name is N-[5-[4-fluoro-7-[4-[2-[4-fluoro-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[5,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[5-[4-fluoro-7-[4-[2-[4-fluoro-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[5,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
• PubChem CID: 145033091
• Molecular Formula: C50H35F2N13OS2
• Molecular Weight: 936.05 g/mol
• Exact Mass: 935.25
• IUPAC Name: N-[5-[4-fluoro-7-[4-[2-[4-fluoro-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[5,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
• SMILES: Cc1ccncc1-c1ncc2[nH]nc(-c3nc4c(-c5cscc5-c5nc(-c6cncc(NC(=O)CC(C)C)c6)c(F)c6c(-c7nc8c(-c9ccsc9)cccc8[nH]7)n[nH]c56)cccc4[nH]3)c2c1F
• InChI: InChI=1S/C50H35F2N13OS2/c1-23(2)14-36(66)56-27-15-26(16-54-17-27)41-40(52)38-46(63-65-48(38)50-57-33-8-4-6-28(42(33)60-50)25-11-13-67-20-25)45(59-41)32-22-68-21-31(32)29-7-5-9-34-43(29)61-49(58-34)47-37-35(62-64-47)19-55-44(39(37)51)30-18-53-12-10-24(30)3/h4-13,15-23H,14H2,1-3H3,(H,56,66)(H,57,60)(H,58,61)(H,62,64)(H,63,65)
• InChIKey: RFBPVRQNZDXPLM-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 195.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.05
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-fluoro-7-[4-[2-[4-fluoro-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[5,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?

The IUPAC name of N-[5-[4-fluoro-7-[4-[2-[4-fluoro-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[5,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide (CID 145033091) is N-[5-[4-fluoro-7-[4-[2-[4-fluoro-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[5,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide.

What is the SMILES notation for N-[5-[4-fluoro-7-[4-[2-[4-fluoro-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[5,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?

The canonical SMILES for N-[5-[4-fluoro-7-[4-[2-[4-fluoro-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[5,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide is Cc1ccncc1-c1ncc2[nH]nc(-c3nc4c(-c5cscc5-c5nc(-c6cncc(NC(=O)CC(C)C)c6)c(F)c6c(-c7nc8c(-c9ccsc9)cccc8[nH]7)n[nH]c56)cccc4[nH]3)c2c1F.

What is the InChIKey of N-[5-[4-fluoro-7-[4-[2-[4-fluoro-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[5,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?

The InChIKey is RFBPVRQNZDXPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35F2N13OS2/c1-23(2)14-36(66)56-27-15-26(16-54-17-27)41-40(52)38-46(63-65-48(38)50-57-33-8-4-6-28(42(33)60-50)25-11-13-67-20-25)45(59-41)32-22-68-21-31(32)29-7-5-9-34-43(29)61-49(58-34)47-37-35(62-64-47)19-55-44(39(37)51)30-18-53-12-10-24(30)3/h4-13,15-23H,14H2,1-3H3,(H,56,66)(H,57,60)(H,58,61)(H,62,64)(H,63,65).

What are the key properties of N-[5-[4-fluoro-7-[4-[2-[4-fluoro-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[5,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?

N-[5-[4-fluoro-7-[4-[2-[4-fluoro-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[5,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 936.05 g/mol, XLogP of 12.14, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-fluoro-7-[4-[2-[4-fluoro-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[5,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 145033091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).