N-[2-[4-[[(1S,4S)-5-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C40H40F3N9O4 — CID 164568056

IUPACN-[2-[4-[[(1S,4S)-5-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(C3CCC(CN4C[C@@H]5C[C@H]4CN5c4cccc5c(N6CCC(=O)NC6=O)cncc45)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C40H40F3N9O4/c1-56-35-16-31-24(14-32(35)46-38(54)30-5-3-7-36(45-30)40(41,42)43)20-52(48-31)25-10-8-23(9-11-25)19-49-21-27-15-26(49)22-51(27)33-6-2-4-28-29(33)17-44-18-34(28)50-13-12-37(53)47-39(50)55/h2-7,14,16-18,20,23,25-27H,8-13,15,19,21-22H2,1H3,(H,46,54)(H,47,53,55)/t23?,25?,26-,27-/m0/s1
InChIKeyNXRBZVFLXVRZPP-JCRMAMAHSA-N
MW767.81 g/mol
LogP6.40
Rot. Bonds8

About N-[2-[4-[[(1S,4S)-5-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[[(1S,4S)-5-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 164568056) has the molecular formula C40H40F3N9O4 and a molecular weight of 767.81 g/mol. Its IUPAC name is N-[2-[4-[[(1S,4S)-5-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[(1S,4S)-5-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID164568056
Molecular FormulaC40H40F3N9O4
Molecular Weight767.81 g/mol
Exact Mass767.32
IUPAC NameN-[2-[4-[[(1S,4S)-5-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(C3CCC(CN4C[C@@H]5C[C@H]4CN5c4cccc5c(N6CCC(=O)NC6=O)cncc45)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C40H40F3N9O4/c1-56-35-16-31-24(14-32(35)46-38(54)30-5-3-7-36(45-30)40(41,42)43)20-52(48-31)25-10-8-23(9-11-25)19-49-21-27-15-26(49)22-51(27)33-6-2-4-28-29(33)17-44-18-34(28)50-13-12-37(53)47-39(50)55/h2-7,14,16-18,20,23,25-27H,8-13,15,19,21-22H2,1H3,(H,46,54)(H,47,53,55)/t23?,25?,26-,27-/m0/s1
InChIKeyNXRBZVFLXVRZPP-JCRMAMAHSA-N
XLogP6.40
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.81
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[2-[4-[[(1S,4S)-5-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]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-[[(1S,4S)-5-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-[[(1S,4S)-5-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 164568056) is N-[2-[4-[[(1S,4S)-5-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-[[(1S,4S)-5-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-[[(1S,4S)-5-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is COc1cc2nn(C3CCC(CN4C[C@@H]5C[C@H]4CN5c4cccc5c(N6CCC(=O)NC6=O)cncc45)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[4-[[(1S,4S)-5-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is NXRBZVFLXVRZPP-JCRMAMAHSA-N. The full InChI is InChI=1S/C40H40F3N9O4/c1-56-35-16-31-24(14-32(35)46-38(54)30-5-3-7-36(45-30)40(41,42)43)20-52(48-31)25-10-8-23(9-11-25)19-49-21-27-15-26(49)22-51(27)33-6-2-4-28-29(33)17-44-18-34(28)50-13-12-37(53)47-39(50)55/h2-7,14,16-18,20,23,25-27H,8-13,15,19,21-22H2,1H3,(H,46,54)(H,47,53,55)/t23?,25?,26-,27-/m0/s1.
What are the key properties of N-[2-[4-[[(1S,4S)-5-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[4-[[(1S,4S)-5-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 767.81 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[(1S,4S)-5-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 164568056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).