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

C38H39F3N10O4 — CID 167107237

About N-[2-[4-[[(1S,4S)-5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-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-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 167107237) has the molecular formula C38H39F3N10O4 and a molecular weight of 756.79 g/mol. Its IUPAC name is N-[2-[4-[[(1S,4S)-5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-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 Name: N-[2-[4-[[(1S,4S)-5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 167107237
• Molecular Formula: C38H39F3N10O4
• Molecular Weight: 756.79 g/mol
• Exact Mass: 756.31
• IUPAC Name: N-[2-[4-[[(1S,4S)-5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: COc1cc2nn(C3CCC(CN4C[C@@H]5C[C@H]4CN5c4cccn5c(N6CCC(=O)NC6=O)cnc45)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C38H39F3N10O4/c1-55-31-16-28-23(14-29(31)44-36(53)27-4-2-6-32(43-27)38(39,40)41)19-51(46-28)24-9-7-22(8-10-24)18-47-20-26-15-25(47)21-50(26)30-5-3-12-48-34(17-42-35(30)48)49-13-11-33(52)45-37(49)54/h2-6,12,14,16-17,19,22,24-26H,7-11,13,15,18,20-21H2,1H3,(H,44,53)(H,45,52,54)/t22?,24?,25-,26-/m0/s1
• InChIKey: YMJQIFAJXQIYRP-SDAFTYILSA-N
• XLogP: 5.50
• TPSA: 142.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.79
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(1S,4S)-5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-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-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 167107237) is N-[2-[4-[[(1S,4S)-5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-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-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-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-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-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]4CN5c4cccn5c(N6CCC(=O)NC6=O)cnc45)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.

What is the InChIKey of N-[2-[4-[[(1S,4S)-5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-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 YMJQIFAJXQIYRP-SDAFTYILSA-N. The full InChI is InChI=1S/C38H39F3N10O4/c1-55-31-16-28-23(14-29(31)44-36(53)27-4-2-6-32(43-27)38(39,40)41)19-51(46-28)24-9-7-22(8-10-24)18-47-20-26-15-25(47)21-50(26)30-5-3-12-48-34(17-42-35(30)48)49-13-11-33(52)45-37(49)54/h2-6,12,14,16-17,19,22,24-26H,7-11,13,15,18,20-21H2,1H3,(H,44,53)(H,45,52,54)/t22?,24?,25-,26-/m0/s1.

What are the key properties of N-[2-[4-[[(1S,4S)-5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-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-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-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 756.79 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[(1S,4S)-5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-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 167107237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).