N-[2-[1-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-cycloocta[c]pyridin-7-yl]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C44H51F3N8O5 — CID 163461569

About N-[2-[1-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-cycloocta[c]pyridin-7-yl]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[1-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-cycloocta[c]pyridin-7-yl]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 163461569) has the molecular formula C44H51F3N8O5 and a molecular weight of 828.94 g/mol. Its IUPAC name is N-[2-[1-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-cycloocta[c]pyridin-7-yl]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-cycloocta[c]pyridin-7-yl]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 163461569
• Molecular Formula: C44H51F3N8O5
• Molecular Weight: 828.94 g/mol
• Exact Mass: 828.39
• IUPAC Name: N-[2-[1-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-cycloocta[c]pyridin-7-yl]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: COc1cc2nn(C3CCN(CCC4CCCC5CN(C(=O)c6cccc(N7CCC(=O)NC7=O)c6)CCC5CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C44H51F3N8O5/c1-60-38-25-36-32(24-37(38)49-41(57)35-9-4-10-39(48-35)44(45,46)47)27-55(51-36)33-15-19-52(20-16-33)18-13-28-5-2-7-31-26-53(21-14-29(31)12-11-28)42(58)30-6-3-8-34(23-30)54-22-17-40(56)50-43(54)59/h3-4,6,8-10,23-25,27-29,31,33H,2,5,7,11-22,26H2,1H3,(H,49,57)(H,50,56,59)
• InChIKey: BPAIOAUQZYCQLQ-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 142.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.94
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-cycloocta[c]pyridin-7-yl]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[1-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-cycloocta[c]pyridin-7-yl]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 163461569) is N-[2-[1-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-cycloocta[c]pyridin-7-yl]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[1-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-cycloocta[c]pyridin-7-yl]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[1-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-cycloocta[c]pyridin-7-yl]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is COc1cc2nn(C3CCN(CCC4CCCC5CN(C(=O)c6cccc(N7CCC(=O)NC7=O)c6)CCC5CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.

What is the InChIKey of N-[2-[1-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-cycloocta[c]pyridin-7-yl]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is BPAIOAUQZYCQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51F3N8O5/c1-60-38-25-36-32(24-37(38)49-41(57)35-9-4-10-39(48-35)44(45,46)47)27-55(51-36)33-15-19-52(20-16-33)18-13-28-5-2-7-31-26-53(21-14-29(31)12-11-28)42(58)30-6-3-8-34(23-30)54-22-17-40(56)50-43(54)59/h3-4,6,8-10,23-25,27-29,31,33H,2,5,7,11-22,26H2,1H3,(H,49,57)(H,50,56,59).

What are the key properties of N-[2-[1-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-cycloocta[c]pyridin-7-yl]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[2-[1-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-cycloocta[c]pyridin-7-yl]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 828.94 g/mol, XLogP of 7.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-cycloocta[c]pyridin-7-yl]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 163461569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).