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

C39H45FN10O6 — CID 164719730

IUPAC1-[6-[4-[2-amino-2-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]acetyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCC(C(N)C(=O)C2CCN(c3ccc4c(N5CCC(=O)NC5=O)n[nH]c4c3F)CC2)CC1
InChIInChI=1S/C39H45FN10O6/c1-47-19-26(25-18-42-44-35(25)38(47)53)23-16-29(55-2)27(30(17-23)56-3)20-48-11-6-21(7-12-48)33(41)36(52)22-8-13-49(14-9-22)28-5-4-24-34(32(28)40)45-46-37(24)50-15-10-31(51)43-39(50)54/h4-5,16-19,21-22,33H,6-15,20,41H2,1-3H3,(H,42,44)(H,45,46)(H,43,51,54)
InChIKeyCVRCKTVBYWZJGJ-UHFFFAOYSA-N
MW768.85 g/mol
LogP3.43
Rot. Bonds10

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

1-[6-[4-[2-amino-2-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]acetyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 164719730) has the molecular formula C39H45FN10O6 and a molecular weight of 768.85 g/mol. Its IUPAC name is 1-[6-[4-[2-amino-2-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]acetyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[6-[4-[2-amino-2-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]acetyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID164719730
Molecular FormulaC39H45FN10O6
Molecular Weight768.85 g/mol
Exact Mass768.35
IUPAC Name1-[6-[4-[2-amino-2-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]acetyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCC(C(N)C(=O)C2CCN(c3ccc4c(N5CCC(=O)NC5=O)n[nH]c4c3F)CC2)CC1
InChIInChI=1S/C39H45FN10O6/c1-47-19-26(25-18-42-44-35(25)38(47)53)23-16-29(55-2)27(30(17-23)56-3)20-48-11-6-21(7-12-48)33(41)36(52)22-8-13-49(14-9-22)28-5-4-24-34(32(28)40)45-46-37(24)50-15-10-31(51)43-39(50)54/h4-5,16-19,21-22,33H,6-15,20,41H2,1-3H3,(H,42,44)(H,45,46)(H,43,51,54)
InChIKeyCVRCKTVBYWZJGJ-UHFFFAOYSA-N
XLogP3.43
TPSA196.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.85
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[2-amino-2-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]acetyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[6-[4-[2-amino-2-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]acetyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (CID 164719730) is 1-[6-[4-[2-amino-2-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]acetyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[6-[4-[2-amino-2-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]acetyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[6-[4-[2-amino-2-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]acetyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCC(C(N)C(=O)C2CCN(c3ccc4c(N5CCC(=O)NC5=O)n[nH]c4c3F)CC2)CC1.
What is the InChIKey of 1-[6-[4-[2-amino-2-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]acetyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is CVRCKTVBYWZJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45FN10O6/c1-47-19-26(25-18-42-44-35(25)38(47)53)23-16-29(55-2)27(30(17-23)56-3)20-48-11-6-21(7-12-48)33(41)36(52)22-8-13-49(14-9-22)28-5-4-24-34(32(28)40)45-46-37(24)50-15-10-31(51)43-39(50)54/h4-5,16-19,21-22,33H,6-15,20,41H2,1-3H3,(H,42,44)(H,45,46)(H,43,51,54).
What are the key properties of 1-[6-[4-[2-amino-2-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]acetyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
1-[6-[4-[2-amino-2-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]acetyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 768.85 g/mol, XLogP of 3.43, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[2-amino-2-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]acetyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 164719730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).