N-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-(trifluoromethyl)-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide

C40H45F3N10O6 — CID 164720463

IUPACN-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-(trifluoromethyl)-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCC(N(C)C(=O)C2CCN(c3ccc4c(N5CCC(=O)NC5=O)n[nH]c4c3C(F)(F)F)CC2)CC1
InChIInChI=1S/C40H45F3N10O6/c1-49-20-27(26-19-44-46-35(26)38(49)56)23-17-30(58-3)28(31(18-23)59-4)21-51-12-9-24(10-13-51)50(2)37(55)22-7-14-52(15-8-22)29-6-5-25-34(33(29)40(41,42)43)47-48-36(25)53-16-11-32(54)45-39(53)57/h5-6,17-20,22,24H,7-16,21H2,1-4H3,(H,44,46)(H,47,48)(H,45,54,57)
InChIKeyKRKZOAZYQXBRPQ-UHFFFAOYSA-N
MW818.86 g/mol
LogP4.63
Rot. Bonds9

About N-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-(trifluoromethyl)-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide

N-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-(trifluoromethyl)-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide (PubChem CID 164720463) has the molecular formula C40H45F3N10O6 and a molecular weight of 818.86 g/mol. Its IUPAC name is N-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-(trifluoromethyl)-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-(trifluoromethyl)-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide
PubChem CID164720463
Molecular FormulaC40H45F3N10O6
Molecular Weight818.86 g/mol
Exact Mass818.35
IUPAC NameN-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-(trifluoromethyl)-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCC(N(C)C(=O)C2CCN(c3ccc4c(N5CCC(=O)NC5=O)n[nH]c4c3C(F)(F)F)CC2)CC1
InChIInChI=1S/C40H45F3N10O6/c1-49-20-27(26-19-44-46-35(26)38(49)56)23-17-30(58-3)28(31(18-23)59-4)21-51-12-9-24(10-13-51)50(2)37(55)22-7-14-52(15-8-22)29-6-5-25-34(33(29)40(41,42)43)47-48-36(25)53-16-11-32(54)45-39(53)57/h5-6,17-20,22,24H,7-16,21H2,1-4H3,(H,44,46)(H,47,48)(H,45,54,57)
InChIKeyKRKZOAZYQXBRPQ-UHFFFAOYSA-N
XLogP4.63
TPSA174.02 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.86
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-(trifluoromethyl)-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-(trifluoromethyl)-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-(trifluoromethyl)-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide (CID 164720463) is N-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-(trifluoromethyl)-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-(trifluoromethyl)-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-(trifluoromethyl)-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCC(N(C)C(=O)C2CCN(c3ccc4c(N5CCC(=O)NC5=O)n[nH]c4c3C(F)(F)F)CC2)CC1.
What is the InChIKey of N-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-(trifluoromethyl)-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide?
The InChIKey is KRKZOAZYQXBRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F3N10O6/c1-49-20-27(26-19-44-46-35(26)38(49)56)23-17-30(58-3)28(31(18-23)59-4)21-51-12-9-24(10-13-51)50(2)37(55)22-7-14-52(15-8-22)29-6-5-25-34(33(29)40(41,42)43)47-48-36(25)53-16-11-32(54)45-39(53)57/h5-6,17-20,22,24H,7-16,21H2,1-4H3,(H,44,46)(H,47,48)(H,45,54,57).
What are the key properties of N-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-(trifluoromethyl)-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide?
N-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-(trifluoromethyl)-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide has a molecular weight of 818.86 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-(trifluoromethyl)-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 164720463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).