3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-[(1S)-1-[3-[5-[[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2,3-difluorophenyl]-4-fluorophenyl]ethyl]-6-cyanopyrazine-2-carboxamide

C53H38F6N16O2 — CID 137419660

About 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-[(1S)-1-[3-[5-[[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2,3-difluorophenyl]-4-fluorophenyl]ethyl]-6-cyanopyrazine-2-carboxamide

3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-[(1S)-1-[3-[5-[[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2,3-difluorophenyl]-4-fluorophenyl]ethyl]-6-cyanopyrazine-2-carboxamide (PubChem CID 137419660) has the molecular formula C53H38F6N16O2 and a molecular weight of 1044.98 g/mol. Its IUPAC name is 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-[(1S)-1-[3-[5-[[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2,3-difluorophenyl]-4-fluorophenyl]ethyl]-6-cyanopyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-[(1S)-1-[3-[5-[[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2,3-difluorophenyl]-4-fluorophenyl]ethyl]-6-cyanopyrazine-2-carboxamide
• PubChem CID: 137419660
• Molecular Formula: C53H38F6N16O2
• Molecular Weight: 1044.98 g/mol
• Exact Mass: 1044.33
• IUPAC Name: 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-[(1S)-1-[3-[5-[[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2,3-difluorophenyl]-4-fluorophenyl]ethyl]-6-cyanopyrazine-2-carboxamide
• SMILES: C[C@H](NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2cnc3n[nH]c(N)c3c2)cc1)c1ccc(F)c(-c2cc(NC(=O)c3cc(C(F)(F)F)cnc3NCc3ccc(-c4cnc5n[nH]c(N)c5c4)cc3)cc(F)c2F)c1
• InChI: InChI=1S/C53H38F6N16O2/c1-25(69-52(77)44-50(68-24-35(18-60)70-44)64-20-27-4-8-29(9-5-27)32-14-39-46(62)73-75-49(39)66-22-32)30-10-11-41(54)36(12-30)37-16-34(17-42(55)43(37)56)71-51(76)40-15-33(53(57,58)59)23-67-47(40)63-19-26-2-6-28(7-3-26)31-13-38-45(61)72-74-48(38)65-21-31/h2-17,21-25H,19-20H2,1H3,(H,63,67)(H,64,68)(H,69,77)(H,71,76)(H3,61,65,72,74)(H3,62,66,73,75)/t25-/m0/s1
• InChIKey: NDSKBOBFQAGYAV-VWLOTQADSA-N
• XLogP: 9.85
• TPSA: 279.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1044.98
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-[(1S)-1-[3-[5-[[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2,3-difluorophenyl]-4-fluorophenyl]ethyl]-6-cyanopyrazine-2-carboxamide?

The IUPAC name of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-[(1S)-1-[3-[5-[[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2,3-difluorophenyl]-4-fluorophenyl]ethyl]-6-cyanopyrazine-2-carboxamide (CID 137419660) is 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-[(1S)-1-[3-[5-[[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2,3-difluorophenyl]-4-fluorophenyl]ethyl]-6-cyanopyrazine-2-carboxamide.

What is the SMILES notation for 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-[(1S)-1-[3-[5-[[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2,3-difluorophenyl]-4-fluorophenyl]ethyl]-6-cyanopyrazine-2-carboxamide?

The canonical SMILES for 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-[(1S)-1-[3-[5-[[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2,3-difluorophenyl]-4-fluorophenyl]ethyl]-6-cyanopyrazine-2-carboxamide is C[C@H](NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2cnc3n[nH]c(N)c3c2)cc1)c1ccc(F)c(-c2cc(NC(=O)c3cc(C(F)(F)F)cnc3NCc3ccc(-c4cnc5n[nH]c(N)c5c4)cc3)cc(F)c2F)c1.

What is the InChIKey of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-[(1S)-1-[3-[5-[[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2,3-difluorophenyl]-4-fluorophenyl]ethyl]-6-cyanopyrazine-2-carboxamide?

The InChIKey is NDSKBOBFQAGYAV-VWLOTQADSA-N. The full InChI is InChI=1S/C53H38F6N16O2/c1-25(69-52(77)44-50(68-24-35(18-60)70-44)64-20-27-4-8-29(9-5-27)32-14-39-46(62)73-75-49(39)66-22-32)30-10-11-41(54)36(12-30)37-16-34(17-42(55)43(37)56)71-51(76)40-15-33(53(57,58)59)23-67-47(40)63-19-26-2-6-28(7-3-26)31-13-38-45(61)72-74-48(38)65-21-31/h2-17,21-25H,19-20H2,1H3,(H,63,67)(H,64,68)(H,69,77)(H,71,76)(H3,61,65,72,74)(H3,62,66,73,75)/t25-/m0/s1.

What are the key properties of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-[(1S)-1-[3-[5-[[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2,3-difluorophenyl]-4-fluorophenyl]ethyl]-6-cyanopyrazine-2-carboxamide?

3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-[(1S)-1-[3-[5-[[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2,3-difluorophenyl]-4-fluorophenyl]ethyl]-6-cyanopyrazine-2-carboxamide has a molecular weight of 1044.98 g/mol, XLogP of 9.85, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-[(1S)-1-[3-[5-[[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2,3-difluorophenyl]-4-fluorophenyl]ethyl]-6-cyanopyrazine-2-carboxamide is sourced from PubChem (CID 137419660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).