1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione

C43H44F3N9O5 — CID 164720031

IUPAC1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCc2c(CC3CCN(c4ccc5c(N6CCC(=O)NC6=O)n[nH]c5c4C(F)(F)F)CC3)cccc2C1
InChIInChI=1S/C43H44F3N9O5/c1-52-22-31(30-20-47-49-39(30)41(52)57)27-18-34(59-2)32(35(19-27)60-3)23-53-13-11-28-25(5-4-6-26(28)21-53)17-24-9-14-54(15-10-24)33-8-7-29-38(37(33)43(44,45)46)50-51-40(29)55-16-12-36(56)48-42(55)58/h4-8,18-20,22,24H,9-17,21,23H2,1-3H3,(H,47,49)(H,50,51)(H,48,56,58)
InChIKeyLUBKXJUFEPXRQM-UHFFFAOYSA-N
MW823.88 g/mol
LogP6.30
Rot. Bonds9

About 1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 164720031) has the molecular formula C43H44F3N9O5 and a molecular weight of 823.88 g/mol. Its IUPAC name is 1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID164720031
Molecular FormulaC43H44F3N9O5
Molecular Weight823.88 g/mol
Exact Mass823.34
IUPAC Name1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCc2c(CC3CCN(c4ccc5c(N6CCC(=O)NC6=O)n[nH]c5c4C(F)(F)F)CC3)cccc2C1
InChIInChI=1S/C43H44F3N9O5/c1-52-22-31(30-20-47-49-39(30)41(52)57)27-18-34(59-2)32(35(19-27)60-3)23-53-13-11-28-25(5-4-6-26(28)21-53)17-24-9-14-54(15-10-24)33-8-7-29-38(37(33)43(44,45)46)50-51-40(29)55-16-12-36(56)48-42(55)58/h4-8,18-20,22,24H,9-17,21,23H2,1-3H3,(H,47,49)(H,50,51)(H,48,56,58)
InChIKeyLUBKXJUFEPXRQM-UHFFFAOYSA-N
XLogP6.30
TPSA153.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.88
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (CID 164720031) is 1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCc2c(CC3CCN(c4ccc5c(N6CCC(=O)NC6=O)n[nH]c5c4C(F)(F)F)CC3)cccc2C1.
What is the InChIKey of 1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is LUBKXJUFEPXRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44F3N9O5/c1-52-22-31(30-20-47-49-39(30)41(52)57)27-18-34(59-2)32(35(19-27)60-3)23-53-13-11-28-25(5-4-6-26(28)21-53)17-24-9-14-54(15-10-24)33-8-7-29-38(37(33)43(44,45)46)50-51-40(29)55-16-12-36(56)48-42(55)58/h4-8,18-20,22,24H,9-17,21,23H2,1-3H3,(H,47,49)(H,50,51)(H,48,56,58).
What are the key properties of 1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 823.88 g/mol, XLogP of 6.30, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 164720031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).