N-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexylidene]-3H-[1,3]thiazolo[4,5-c]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C38H37F3N8O3S — CID 164567255

IUPACN-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexylidene]-3H-[1,3]thiazolo[4,5-c]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C1CCN(c2cncc3cc(C4CCN(CC5CCC(=C6Nc7cnc(NC(=O)c8cccc(C(F)(F)F)n8)cc7S6)CC5)CC4)ccc23)C(=O)N1
InChIInChI=1S/C38H37F3N8O3S/c39-38(40,41)32-3-1-2-28(44-32)35(51)46-33-17-31-29(19-43-33)45-36(53-31)24-6-4-22(5-7-24)21-48-13-10-23(11-14-48)25-8-9-27-26(16-25)18-42-20-30(27)49-15-12-34(50)47-37(49)52/h1-3,8-9,16-20,22-23,45H,4-7,10-15,21H2,(H,43,46,51)(H,47,50,52)/b36-24-
InChIKeyVJBIFRUZJNJRSC-IBTHDSTKSA-N
MW742.83 g/mol
LogP7.54
Rot. Bonds6

About N-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexylidene]-3H-[1,3]thiazolo[4,5-c]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexylidene]-3H-[1,3]thiazolo[4,5-c]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 164567255) has the molecular formula C38H37F3N8O3S and a molecular weight of 742.83 g/mol. Its IUPAC name is N-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexylidene]-3H-[1,3]thiazolo[4,5-c]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexylidene]-3H-[1,3]thiazolo[4,5-c]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID164567255
Molecular FormulaC38H37F3N8O3S
Molecular Weight742.83 g/mol
Exact Mass742.27
IUPAC NameN-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexylidene]-3H-[1,3]thiazolo[4,5-c]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C1CCN(c2cncc3cc(C4CCN(CC5CCC(=C6Nc7cnc(NC(=O)c8cccc(C(F)(F)F)n8)cc7S6)CC5)CC4)ccc23)C(=O)N1
InChIInChI=1S/C38H37F3N8O3S/c39-38(40,41)32-3-1-2-28(44-32)35(51)46-33-17-31-29(19-43-33)45-36(53-31)24-6-4-22(5-7-24)21-48-13-10-23(11-14-48)25-8-9-27-26(16-25)18-42-20-30(27)49-15-12-34(50)47-37(49)52/h1-3,8-9,16-20,22-23,45H,4-7,10-15,21H2,(H,43,46,51)(H,47,50,52)/b36-24-
InChIKeyVJBIFRUZJNJRSC-IBTHDSTKSA-N
XLogP7.54
TPSA132.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.83
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexylidene]-3H-[1,3]thiazolo[4,5-c]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexylidene]-3H-[1,3]thiazolo[4,5-c]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexylidene]-3H-[1,3]thiazolo[4,5-c]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 164567255) is N-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexylidene]-3H-[1,3]thiazolo[4,5-c]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexylidene]-3H-[1,3]thiazolo[4,5-c]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexylidene]-3H-[1,3]thiazolo[4,5-c]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is O=C1CCN(c2cncc3cc(C4CCN(CC5CCC(=C6Nc7cnc(NC(=O)c8cccc(C(F)(F)F)n8)cc7S6)CC5)CC4)ccc23)C(=O)N1.
What is the InChIKey of N-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexylidene]-3H-[1,3]thiazolo[4,5-c]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is VJBIFRUZJNJRSC-IBTHDSTKSA-N. The full InChI is InChI=1S/C38H37F3N8O3S/c39-38(40,41)32-3-1-2-28(44-32)35(51)46-33-17-31-29(19-43-33)45-36(53-31)24-6-4-22(5-7-24)21-48-13-10-23(11-14-48)25-8-9-27-26(16-25)18-42-20-30(27)49-15-12-34(50)47-37(49)52/h1-3,8-9,16-20,22-23,45H,4-7,10-15,21H2,(H,43,46,51)(H,47,50,52)/b36-24-.
What are the key properties of N-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexylidene]-3H-[1,3]thiazolo[4,5-c]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexylidene]-3H-[1,3]thiazolo[4,5-c]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 742.83 g/mol, XLogP of 7.54, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexylidene]-3H-[1,3]thiazolo[4,5-c]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 164567255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).