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

C33H32F3N9 — CID 136942453

About N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-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]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 136942453) has the molecular formula C33H32F3N9 and a molecular weight of 611.68 g/mol. Its IUPAC name is N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-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]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 136942453
• Molecular Formula: C33H32F3N9
• Molecular Weight: 611.68 g/mol
• Exact Mass: 611.27
• IUPAC Name: N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-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)cc45)nc23)c1
• InChI: InChI=1S/C33H32F3N9/c1-44(2)9-7-38-24-12-21(11-23(34)13-24)25-4-3-5-27-30(25)41-32(40-27)31-26-14-28(39-17-29(26)42-43-31)22-10-20(15-37-16-22)18-45-8-6-33(35,36)19-45/h3-5,10-17,38H,6-9,18-19H2,1-2H3,(H,40,41)(H,42,43)
• InChIKey: XMRHWBICIGUAIR-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 101.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.68
LogP ≤ 5	6.18
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]-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]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (CID 136942453) is N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-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]-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]-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)cc45)nc23)c1.

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

The InChIKey is XMRHWBICIGUAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N9/c1-44(2)9-7-38-24-12-21(11-23(34)13-24)25-4-3-5-27-30(25)41-32(40-27)31-26-14-28(39-17-29(26)42-43-31)22-10-20(15-37-16-22)18-45-8-6-33(35,36)19-45/h3-5,10-17,38H,6-9,18-19H2,1-2H3,(H,40,41)(H,42,43).

What are the key properties of N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-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]-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 611.68 g/mol, XLogP of 6.18, 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]-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 136942453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).