N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

C33H31F4N9 — CID 136942893

About N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 136942893) has the molecular formula C33H31F4N9 and a molecular weight of 629.67 g/mol. Its IUPAC name is N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 136942893
• Molecular Formula: C33H31F4N9
• Molecular Weight: 629.67 g/mol
• Exact Mass: 629.26
• IUPAC Name: N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCC(F)(F)C7)c6)c(F)c45)nc23)c1
• InChI: InChI=1S/C33H31F4N9/c1-45(2)9-7-39-23-12-20(11-22(34)13-23)24-4-3-5-25-30(24)42-32(41-25)31-27-26(43-44-31)16-40-29(28(27)35)21-10-19(14-38-15-21)17-46-8-6-33(36,37)18-46/h3-5,10-16,39H,6-9,17-18H2,1-2H3,(H,41,42)(H,43,44)
• InChIKey: NHJDLUMDGPYTAE-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 101.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.67
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (CID 136942893) is N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCC(F)(F)C7)c6)c(F)c45)nc23)c1.

What is the InChIKey of N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is NHJDLUMDGPYTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F4N9/c1-45(2)9-7-39-23-12-20(11-22(34)13-23)24-4-3-5-25-30(24)42-32(41-25)31-27-26(43-44-31)16-40-29(28(27)35)21-10-19(14-38-15-21)17-46-8-6-33(36,37)18-46/h3-5,10-16,39H,6-9,17-18H2,1-2H3,(H,41,42)(H,43,44).

What are the key properties of N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 629.67 g/mol, XLogP of 6.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 136942893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).