N-[2-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C41H44F3N9O4 — CID 167156523

IUPACN-[2-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(C3CCC(CN(C)C4CCN(c5ccc6c(N7CCC(=O)NC7=O)cncc6c5)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C41H44F3N9O4/c1-50(28-12-15-51(16-13-28)30-10-11-31-26(18-30)21-45-22-35(31)52-17-14-38(54)48-40(52)56)23-25-6-8-29(9-7-25)53-24-27-19-34(36(57-2)20-33(27)49-53)47-39(55)32-4-3-5-37(46-32)41(42,43)44/h3-5,10-11,18-22,24-25,28-29H,6-9,12-17,23H2,1-2H3,(H,47,55)(H,48,54,56)
InChIKeyYUMJSIVFIUFFQH-UHFFFAOYSA-N
MW783.86 g/mol
LogP7.04
Rot. Bonds9

About N-[2-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 167156523) has the molecular formula C41H44F3N9O4 and a molecular weight of 783.86 g/mol. Its IUPAC name is N-[2-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID167156523
Molecular FormulaC41H44F3N9O4
Molecular Weight783.86 g/mol
Exact Mass783.35
IUPAC NameN-[2-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(C3CCC(CN(C)C4CCN(c5ccc6c(N7CCC(=O)NC7=O)cncc6c5)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C41H44F3N9O4/c1-50(28-12-15-51(16-13-28)30-10-11-31-26(18-30)21-45-22-35(31)52-17-14-38(54)48-40(52)56)23-25-6-8-29(9-7-25)53-24-27-19-34(36(57-2)20-33(27)49-53)47-39(55)32-4-3-5-37(46-32)41(42,43)44/h3-5,10-11,18-22,24-25,28-29H,6-9,12-17,23H2,1-2H3,(H,47,55)(H,48,54,56)
InChIKeyYUMJSIVFIUFFQH-UHFFFAOYSA-N
XLogP7.04
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.86
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[2-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 167156523) is N-[2-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is COc1cc2nn(C3CCC(CN(C)C4CCN(c5ccc6c(N7CCC(=O)NC7=O)cncc6c5)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is YUMJSIVFIUFFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F3N9O4/c1-50(28-12-15-51(16-13-28)30-10-11-31-26(18-30)21-45-22-35(31)52-17-14-38(54)48-40(52)56)23-25-6-8-29(9-7-25)53-24-27-19-34(36(57-2)20-33(27)49-53)47-39(55)32-4-3-5-37(46-32)41(42,43)44/h3-5,10-11,18-22,24-25,28-29H,6-9,12-17,23H2,1-2H3,(H,47,55)(H,48,54,56).
What are the key properties of N-[2-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 783.86 g/mol, XLogP of 7.04, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 167156523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).