(2S,5R)-5-[[4-[4-(bromomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;(2S,5R)-5-[[4-[3-fluoro-4-[(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one

C74H87BrF2N16O5 — CID 158759774

About (2S,5R)-5-[[4-[4-(bromomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;(2S,5R)-5-[[4-[3-fluoro-4-[(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one

(2S,5R)-5-[[4-[4-(bromomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;(2S,5R)-5-[[4-[3-fluoro-4-[(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one (PubChem CID 158759774) has the molecular formula C74H87BrF2N16O5 and a molecular weight of 1398.52 g/mol. Its IUPAC name is (2S,5R)-5-[[4-[4-(bromomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;(2S,5R)-5-[[4-[3-fluoro-4-[(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one.

Molecular Properties

• Compound Name: (2S,5R)-5-[[4-[4-(bromomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;(2S,5R)-5-[[4-[3-fluoro-4-[(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one
• PubChem CID: 158759774
• Molecular Formula: C74H87BrF2N16O5
• Molecular Weight: 1398.52 g/mol
• Exact Mass: 1396.62
• IUPAC Name: (2S,5R)-5-[[4-[4-(bromomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;(2S,5R)-5-[[4-[3-fluoro-4-[(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one
• SMILES: COc1ccc(Cn2nc(N[C@@H]3CC[C@H](C)N(C(=O)N(C)C)C3)c3c(-c4ccc(CBr)c(F)c4)ccnc32)cc1.C[C@H]1CC[C@@H](Nc2n[nH]c3nccc(-c4ccc(CN5CCn6c(cc7c6CCCC7)C5=O)c(F)c4)c23)CN1C(=O)N(C)C.O=C1NCCn2c1cc1c2CCCC1
• InChI: InChI=1S/C33H39FN8O2.C30H34BrFN6O2.C11H14N2O/c1-20-8-11-24(19-42(20)33(44)39(2)3)36-31-29-25(12-13-35-30(29)37-38-31)21-9-10-23(26(34)16-21)18-40-14-15-41-27-7-5-4-6-22(27)17-28(41)32(40)43;1-19-5-10-23(18-37(19)30(39)36(2)3)34-28-27-25(21-8-9-22(16-31)26(32)15-21)13-14-33-29(27)38(35-28)17-20-6-11-24(40-4)12-7-20;14-11-10-7-8-3-1-2-4-9(8)13(10)6-5-12-11/h9-10,12-13,16-17,20,24H,4-8,11,14-15,18-19H2,1-3H3,(H2,35,36,37,38);6-9,11-15,19,23H,5,10,16-18H2,1-4H3,(H,34,35);7H,1-6H2,(H,12,14)/t20-,24+;19-,23+;/m00./s1
• InChIKey: IONBTOTUFLMKAM-RWKNRHBCSA-N
• XLogP: 12.29
• TPSA: 211.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1398.52
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[[4-[4-(bromomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;(2S,5R)-5-[[4-[3-fluoro-4-[(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one?

The IUPAC name of (2S,5R)-5-[[4-[4-(bromomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;(2S,5R)-5-[[4-[3-fluoro-4-[(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one (CID 158759774) is (2S,5R)-5-[[4-[4-(bromomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;(2S,5R)-5-[[4-[3-fluoro-4-[(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one.

What is the SMILES notation for (2S,5R)-5-[[4-[4-(bromomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;(2S,5R)-5-[[4-[3-fluoro-4-[(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one?

The canonical SMILES for (2S,5R)-5-[[4-[4-(bromomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;(2S,5R)-5-[[4-[3-fluoro-4-[(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one is COc1ccc(Cn2nc(N[C@@H]3CC[C@H](C)N(C(=O)N(C)C)C3)c3c(-c4ccc(CBr)c(F)c4)ccnc32)cc1.C[C@H]1CC[C@@H](Nc2n[nH]c3nccc(-c4ccc(CN5CCn6c(cc7c6CCCC7)C5=O)c(F)c4)c23)CN1C(=O)N(C)C.O=C1NCCn2c1cc1c2CCCC1.

What is the InChIKey of (2S,5R)-5-[[4-[4-(bromomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;(2S,5R)-5-[[4-[3-fluoro-4-[(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one?

The InChIKey is IONBTOTUFLMKAM-RWKNRHBCSA-N. The full InChI is InChI=1S/C33H39FN8O2.C30H34BrFN6O2.C11H14N2O/c1-20-8-11-24(19-42(20)33(44)39(2)3)36-31-29-25(12-13-35-30(29)37-38-31)21-9-10-23(26(34)16-21)18-40-14-15-41-27-7-5-4-6-22(27)17-28(41)32(40)43;1-19-5-10-23(18-37(19)30(39)36(2)3)34-28-27-25(21-8-9-22(16-31)26(32)15-21)13-14-33-29(27)38(35-28)17-20-6-11-24(40-4)12-7-20;14-11-10-7-8-3-1-2-4-9(8)13(10)6-5-12-11/h9-10,12-13,16-17,20,24H,4-8,11,14-15,18-19H2,1-3H3,(H2,35,36,37,38);6-9,11-15,19,23H,5,10,16-18H2,1-4H3,(H,34,35);7H,1-6H2,(H,12,14)/t20-,24+;19-,23+;/m00./s1.

What are the key properties of (2S,5R)-5-[[4-[4-(bromomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;(2S,5R)-5-[[4-[3-fluoro-4-[(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one?

(2S,5R)-5-[[4-[4-(bromomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;(2S,5R)-5-[[4-[3-fluoro-4-[(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one has a molecular weight of 1398.52 g/mol, XLogP of 12.29, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-[[4-[4-(bromomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;(2S,5R)-5-[[4-[3-fluoro-4-[(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 158759774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).