N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C40H43F4N9O4 — CID 163400366

About N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 163400366) has the molecular formula C40H43F4N9O4 and a molecular weight of 789.84 g/mol. Its IUPAC name is N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 163400366
• Molecular Formula: C40H43F4N9O4
• Molecular Weight: 789.84 g/mol
• Exact Mass: 789.34
• IUPAC Name: N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: COc1cc2nn(C3CCC(CN(C)C4CCN(c5ccn6c(N7CCC(=O)NC7=O)cnc6c5)CC4)CC3)cc2cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C40H43F4N9O4/c1-49(29-7-11-50(12-8-29)31-9-13-51-35(19-31)45-21-37(51)52-14-10-36(54)47-39(52)56)22-24-3-5-30(6-4-24)53-23-26-17-33(34(57-2)20-32(26)48-53)46-38(55)25-15-27(40(42,43)44)18-28(41)16-25/h9,13,15-21,23-24,29-30H,3-8,10-12,14,22H2,1-2H3,(H,46,55)(H,47,54,56)
• InChIKey: XOTXMMWEZUQCOZ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 129.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.84
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 163400366) is N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is COc1cc2nn(C3CCC(CN(C)C4CCN(c5ccn6c(N7CCC(=O)NC7=O)cnc6c5)CC4)CC3)cc2cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is XOTXMMWEZUQCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F4N9O4/c1-49(29-7-11-50(12-8-29)31-9-13-51-35(19-31)45-21-37(51)52-14-10-36(54)47-39(52)56)22-24-3-5-30(6-4-24)53-23-26-17-33(34(57-2)20-32(26)48-53)46-38(55)25-15-27(40(42,43)44)18-28(41)16-25/h9,13,15-21,23-24,29-30H,3-8,10-12,14,22H2,1-2H3,(H,46,55)(H,47,54,56).

What are the key properties of N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 789.84 g/mol, XLogP of 6.88, 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-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 163400366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).