N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide

C33H28FN9O2S — CID 137142988

About N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide

N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 137142988) has the molecular formula C33H28FN9O2S and a molecular weight of 633.71 g/mol. Its IUPAC name is N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide
• PubChem CID: 137142988
• Molecular Formula: C33H28FN9O2S
• Molecular Weight: 633.71 g/mol
• Exact Mass: 633.21
• IUPAC Name: N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide
• SMILES: CS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCc7ccccc7)c6)cc45)nc23)c1
• InChI: InChI=1S/C33H28FN9O2S/c1-46(44,45)39-15-21-7-23(10-25(34)9-21)27-17-37-18-30-31(27)41-33(40-30)32-26-11-28(38-19-29(26)42-43-32)24-8-22(14-36-16-24)13-35-12-20-5-3-2-4-6-20/h2-11,14,16-19,35,39H,12-13,15H2,1H3,(H,40,41)(H,42,43)
• InChIKey: HKTWBRSSACXUMU-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 154.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.71
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide?

The IUPAC name of N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 137142988) is N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide?

The canonical SMILES for N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCc7ccccc7)c6)cc45)nc23)c1.

What is the InChIKey of N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide?

The InChIKey is HKTWBRSSACXUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN9O2S/c1-46(44,45)39-15-21-7-23(10-25(34)9-21)27-17-37-18-30-31(27)41-33(40-30)32-26-11-28(38-19-29(26)42-43-32)24-8-22(14-36-16-24)13-35-12-20-5-3-2-4-6-20/h2-11,14,16-19,35,39H,12-13,15H2,1H3,(H,40,41)(H,42,43).

What are the key properties of N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide?

N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 633.71 g/mol, XLogP of 5.10, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137142988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).