(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

C33H39FN8O2 — CID 135204518

IUPAC(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
SMILESC[C@H]1CC[C@@H](Nc2n[nH]c3nccc(-c4ccc(CN5CCn6c(cc7c6CCCC7)C5=O)c(F)c4)c23)CN1C(=O)N(C)C
InChIInChI=1S/C33H39FN8O2/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/h9-10,12-13,16-17,20,24H,4-8,11,14-15,18-19H2,1-3H3,(H2,35,36,37,38)/t20-,24+/m0/s1
InChIKeyZAPDQLLKVVDHKK-GBXCKJPGSA-N
MW598.73 g/mol
LogP5.05
Rot. Bonds5

About (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

(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 (PubChem CID 135204518) has the molecular formula C33H39FN8O2 and a molecular weight of 598.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135204518
Molecular FormulaC33H39FN8O2
Molecular Weight598.73 g/mol
Exact Mass598.32
IUPAC Name(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
SMILESC[C@H]1CC[C@@H](Nc2n[nH]c3nccc(-c4ccc(CN5CCn6c(cc7c6CCCC7)C5=O)c(F)c4)c23)CN1C(=O)N(C)C
InChIInChI=1S/C33H39FN8O2/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/h9-10,12-13,16-17,20,24H,4-8,11,14-15,18-19H2,1-3H3,(H2,35,36,37,38)/t20-,24+/m0/s1
InChIKeyZAPDQLLKVVDHKK-GBXCKJPGSA-N
XLogP5.05
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.73
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 135204518) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CC[C@@H](Nc2n[nH]c3nccc(-c4ccc(CN5CCn6c(cc7c6CCCC7)C5=O)c(F)c4)c23)CN1C(=O)N(C)C.
What is the InChIKey of (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?
The InChIKey is ZAPDQLLKVVDHKK-GBXCKJPGSA-N. The full InChI is InChI=1S/C33H39FN8O2/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/h9-10,12-13,16-17,20,24H,4-8,11,14-15,18-19H2,1-3H3,(H2,35,36,37,38)/t20-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 598.73 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135204518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).