5-[6-[(7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N-methylquinoline-8-carboxamide

C29H26F2N8O — CID 164860557

About 5-[6-[(7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N-methylquinoline-8-carboxamide

5-[6-[(7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N-methylquinoline-8-carboxamide (PubChem CID 164860557) has the molecular formula C29H26F2N8O and a molecular weight of 540.58 g/mol. Its IUPAC name is 5-[6-[(7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N-methylquinoline-8-carboxamide.

Molecular Properties

• Compound Name: 5-[6-[(7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N-methylquinoline-8-carboxamide
• PubChem CID: 164860557
• Molecular Formula: C29H26F2N8O
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.22
• IUPAC Name: 5-[6-[(7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N-methylquinoline-8-carboxamide
• SMILES: CNC(=O)c1ccc(-c2[nH]nc3nc(N4CCC5C(C4)[C@@]5(CN)c4cccc(F)c4F)cnc23)c2cccnc12
• InChI: InChI=1S/C29H26F2N8O/c1-33-28(40)17-8-7-16(15-4-3-10-34-24(15)17)25-26-27(38-37-25)36-22(12-35-26)39-11-9-18-20(13-39)29(18,14-32)19-5-2-6-21(30)23(19)31/h2-8,10,12,18,20H,9,11,13-14,32H2,1H3,(H,33,40)(H,36,37,38)/t18?,20?,29-/m1/s1
• InChIKey: YCODIHYPJSSDBV-MWIBHISJSA-N
• XLogP: 3.56
• TPSA: 125.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N-methylquinoline-8-carboxamide?

The IUPAC name of 5-[6-[(7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N-methylquinoline-8-carboxamide (CID 164860557) is 5-[6-[(7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N-methylquinoline-8-carboxamide.

What is the SMILES notation for 5-[6-[(7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N-methylquinoline-8-carboxamide?

The canonical SMILES for 5-[6-[(7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N-methylquinoline-8-carboxamide is CNC(=O)c1ccc(-c2[nH]nc3nc(N4CCC5C(C4)[C@@]5(CN)c4cccc(F)c4F)cnc23)c2cccnc12.

What is the InChIKey of 5-[6-[(7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N-methylquinoline-8-carboxamide?

The InChIKey is YCODIHYPJSSDBV-MWIBHISJSA-N. The full InChI is InChI=1S/C29H26F2N8O/c1-33-28(40)17-8-7-16(15-4-3-10-34-24(15)17)25-26-27(38-37-25)36-22(12-35-26)39-11-9-18-20(13-39)29(18,14-32)19-5-2-6-21(30)23(19)31/h2-8,10,12,18,20H,9,11,13-14,32H2,1H3,(H,33,40)(H,36,37,38)/t18?,20?,29-/m1/s1.

What are the key properties of 5-[6-[(7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N-methylquinoline-8-carboxamide?

5-[6-[(7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N-methylquinoline-8-carboxamide has a molecular weight of 540.58 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[(7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N-methylquinoline-8-carboxamide is sourced from PubChem (CID 164860557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).