N-methyl-6-[6-(trideuteriomethoxy)-5-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide

C25H22F3N5O4 — CID 175664699

About N-methyl-6-[6-(trideuteriomethoxy)-5-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide

N-methyl-6-[6-(trideuteriomethoxy)-5-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 175664699) has the molecular formula C25H22F3N5O4 and a molecular weight of 516.49 g/mol. Its IUPAC name is N-methyl-6-[6-(trideuteriomethoxy)-5-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: N-methyl-6-[6-(trideuteriomethoxy)-5-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide
• PubChem CID: 175664699
• Molecular Formula: C25H22F3N5O4
• Molecular Weight: 516.49 g/mol
• Exact Mass: 516.18
• IUPAC Name: N-methyl-6-[6-(trideuteriomethoxy)-5-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide
• SMILES: [2H]C([2H])([2H])Oc1ncc(-c2ccc3c(C(=O)NC)n[nH]c3c2)cc1C(=O)N[C@@H](C)c1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C25H22F3N5O4/c1-13(14-5-4-6-17(9-14)37-25(26,27)28)31-22(34)19-10-16(12-30-24(19)36-3)15-7-8-18-20(11-15)32-33-21(18)23(35)29-2/h4-13H,1-3H3,(H,29,35)(H,31,34)(H,32,33)/t13-/m0/s1/i3D3
• InChIKey: NOZSMHLXIXPJJZ-LPCKOZKESA-N
• XLogP: 4.38
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.49
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[6-(trideuteriomethoxy)-5-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide?

The IUPAC name of N-methyl-6-[6-(trideuteriomethoxy)-5-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide (CID 175664699) is N-methyl-6-[6-(trideuteriomethoxy)-5-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide.

What is the SMILES notation for N-methyl-6-[6-(trideuteriomethoxy)-5-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide?

The canonical SMILES for N-methyl-6-[6-(trideuteriomethoxy)-5-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide is [2H]C([2H])([2H])Oc1ncc(-c2ccc3c(C(=O)NC)n[nH]c3c2)cc1C(=O)N[C@@H](C)c1cccc(OC(F)(F)F)c1.

What is the InChIKey of N-methyl-6-[6-(trideuteriomethoxy)-5-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide?

The InChIKey is NOZSMHLXIXPJJZ-LPCKOZKESA-N. The full InChI is InChI=1S/C25H22F3N5O4/c1-13(14-5-4-6-17(9-14)37-25(26,27)28)31-22(34)19-10-16(12-30-24(19)36-3)15-7-8-18-20(11-15)32-33-21(18)23(35)29-2/h4-13H,1-3H3,(H,29,35)(H,31,34)(H,32,33)/t13-/m0/s1/i3D3.

What are the key properties of N-methyl-6-[6-(trideuteriomethoxy)-5-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide?

N-methyl-6-[6-(trideuteriomethoxy)-5-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 516.49 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-6-[6-(trideuteriomethoxy)-5-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 175664699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).