N-(1,1,2,2,2-pentadeuterioethyl)-6-[5-[[(1S)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-1H-indazole-3-carboxamide

C26H23F4N5O3 — CID 175664770

About N-(1,1,2,2,2-pentadeuterioethyl)-6-[5-[[(1S)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-1H-indazole-3-carboxamide

N-(1,1,2,2,2-pentadeuterioethyl)-6-[5-[[(1S)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 175664770) has the molecular formula C26H23F4N5O3 and a molecular weight of 540.56 g/mol. Its IUPAC name is N-(1,1,2,2,2-pentadeuterioethyl)-6-[5-[[(1S)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: N-(1,1,2,2,2-pentadeuterioethyl)-6-[5-[[(1S)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-1H-indazole-3-carboxamide
• PubChem CID: 175664770
• Molecular Formula: C26H23F4N5O3
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.24
• IUPAC Name: N-(1,1,2,2,2-pentadeuterioethyl)-6-[5-[[(1S)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-1H-indazole-3-carboxamide
• SMILES: [2H]C([2H])([2H])Oc1ncc(-c2ccc3c(C(=O)NC([2H])([2H])C([2H])([2H])[2H])n[nH]c3c2)cc1C(=O)N[C@H](c1cc(C(F)(F)F)ccc1F)C([2H])([2H])[2H]
• InChI: InChI=1S/C26H23F4N5O3/c1-4-31-24(37)22-17-7-5-14(10-21(17)34-35-22)15-9-19(25(38-3)32-12-15)23(36)33-13(2)18-11-16(26(28,29)30)6-8-20(18)27/h5-13H,4H2,1-3H3,(H,31,37)(H,33,36)(H,34,35)/t13-/m0/s1/i1D3,2D3,3D3,4D2
• InChIKey: NLJVOJYADXHDOU-SPJRVJEDSA-N
• XLogP: 5.03
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1,1,2,2,2-pentadeuterioethyl)-6-[5-[[(1S)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-1H-indazole-3-carboxamide?

The IUPAC name of N-(1,1,2,2,2-pentadeuterioethyl)-6-[5-[[(1S)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 175664770) is N-(1,1,2,2,2-pentadeuterioethyl)-6-[5-[[(1S)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-1H-indazole-3-carboxamide.

What is the SMILES notation for N-(1,1,2,2,2-pentadeuterioethyl)-6-[5-[[(1S)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-1H-indazole-3-carboxamide?

The canonical SMILES for N-(1,1,2,2,2-pentadeuterioethyl)-6-[5-[[(1S)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-1H-indazole-3-carboxamide is [2H]C([2H])([2H])Oc1ncc(-c2ccc3c(C(=O)NC([2H])([2H])C([2H])([2H])[2H])n[nH]c3c2)cc1C(=O)N[C@H](c1cc(C(F)(F)F)ccc1F)C([2H])([2H])[2H].

What is the InChIKey of N-(1,1,2,2,2-pentadeuterioethyl)-6-[5-[[(1S)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-1H-indazole-3-carboxamide?

The InChIKey is NLJVOJYADXHDOU-SPJRVJEDSA-N. The full InChI is InChI=1S/C26H23F4N5O3/c1-4-31-24(37)22-17-7-5-14(10-21(17)34-35-22)15-9-19(25(38-3)32-12-15)23(36)33-13(2)18-11-16(26(28,29)30)6-8-20(18)27/h5-13H,4H2,1-3H3,(H,31,37)(H,33,36)(H,34,35)/t13-/m0/s1/i1D3,2D3,3D3,4D2.

What are the key properties of N-(1,1,2,2,2-pentadeuterioethyl)-6-[5-[[(1S)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-1H-indazole-3-carboxamide?

N-(1,1,2,2,2-pentadeuterioethyl)-6-[5-[[(1S)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 540.56 g/mol, XLogP of 5.03, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1,2,2,2-pentadeuterioethyl)-6-[5-[[(1S)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 175664770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).