N-[6-cyano-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C40H38F3N9O3 — CID 164568208

About N-[6-cyano-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[6-cyano-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 164568208) has the molecular formula C40H38F3N9O3 and a molecular weight of 749.80 g/mol. Its IUPAC name is N-[6-cyano-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-cyano-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 164568208
• Molecular Formula: C40H38F3N9O3
• Molecular Weight: 749.80 g/mol
• Exact Mass: 749.30
• IUPAC Name: N-[6-cyano-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: N#Cc1cc2nn(C3CCC(CN4CCC(c5cccc6c(N7CCC(=O)NC7=O)cncc56)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C40H38F3N9O3/c41-40(42,43)36-6-2-5-32(46-36)38(54)47-33-18-27-23-52(49-34(27)17-26(33)19-44)28-9-7-24(8-10-28)22-50-14-11-25(12-15-50)29-3-1-4-30-31(29)20-45-21-35(30)51-16-13-37(53)48-39(51)55/h1-6,17-18,20-21,23-25,28H,7-16,22H2,(H,47,54)(H,48,53,55)
• InChIKey: DIBZVCYDJUYNCI-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 149.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.80
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-cyano-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[6-cyano-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 164568208) is N-[6-cyano-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[6-cyano-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[6-cyano-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is N#Cc1cc2nn(C3CCC(CN4CCC(c5cccc6c(N7CCC(=O)NC7=O)cncc56)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.

What is the InChIKey of N-[6-cyano-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is DIBZVCYDJUYNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F3N9O3/c41-40(42,43)36-6-2-5-32(46-36)38(54)47-33-18-27-23-52(49-34(27)17-26(33)19-44)28-9-7-24(8-10-28)22-50-14-11-25(12-15-50)29-3-1-4-30-31(29)20-45-21-35(30)51-16-13-37(53)48-39(51)55/h1-6,17-18,20-21,23-25,28H,7-16,22H2,(H,47,54)(H,48,53,55).

What are the key properties of N-[6-cyano-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[6-cyano-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 749.80 g/mol, XLogP of 7.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-cyano-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 164568208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).