1-(1-deuterioethyl)-6-[5-[[(1S)-2-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-6-(deuteriomethoxy)-3-pyridinyl]indazole-3-carboxamide

C26H23F4N5O4 — CID 162786269

About 1-(1-deuterioethyl)-6-[5-[[(1S)-2-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-6-(deuteriomethoxy)-3-pyridinyl]indazole-3-carboxamide

1-(1-deuterioethyl)-6-[5-[[(1S)-2-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-6-(deuteriomethoxy)-3-pyridinyl]indazole-3-carboxamide (PubChem CID 162786269) has the molecular formula C26H23F4N5O4 and a molecular weight of 548.51 g/mol. Its IUPAC name is 1-(1-deuterioethyl)-6-[5-[[(1S)-2-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-6-(deuteriomethoxy)-3-pyridinyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(1-deuterioethyl)-6-[5-[[(1S)-2-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-6-(deuteriomethoxy)-3-pyridinyl]indazole-3-carboxamide
• PubChem CID: 162786269
• Molecular Formula: C26H23F4N5O4
• Molecular Weight: 548.51 g/mol
• Exact Mass: 548.19
• IUPAC Name: 1-(1-deuterioethyl)-6-[5-[[(1S)-2-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-6-(deuteriomethoxy)-3-pyridinyl]indazole-3-carboxamide
• SMILES: [2H]COc1ncc(-c2ccc3c(C(N)=O)nn(C([2H])C)c3c2)cc1C(=O)N[C@@H](C[2H])c1cc(OC(F)(F)F)ccc1F
• InChI: InChI=1S/C26H23F4N5O4/c1-4-35-21-10-14(5-7-17(21)22(34-35)23(31)36)15-9-19(25(38-3)32-12-15)24(37)33-13(2)18-11-16(6-8-20(18)27)39-26(28,29)30/h5-13H,4H2,1-3H3,(H2,31,36)(H,33,37)/t13-/m0/s1/i2D,3D,4D/t4?,13-
• InChIKey: UFFXDWCBBKEIKS-RZSUNJJISA-N
• XLogP: 4.75
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1-deuterioethyl)-6-[5-[[(1S)-2-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-6-(deuteriomethoxy)-3-pyridinyl]indazole-3-carboxamide?

The IUPAC name of 1-(1-deuterioethyl)-6-[5-[[(1S)-2-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-6-(deuteriomethoxy)-3-pyridinyl]indazole-3-carboxamide (CID 162786269) is 1-(1-deuterioethyl)-6-[5-[[(1S)-2-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-6-(deuteriomethoxy)-3-pyridinyl]indazole-3-carboxamide.

What is the SMILES notation for 1-(1-deuterioethyl)-6-[5-[[(1S)-2-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-6-(deuteriomethoxy)-3-pyridinyl]indazole-3-carboxamide?

The canonical SMILES for 1-(1-deuterioethyl)-6-[5-[[(1S)-2-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-6-(deuteriomethoxy)-3-pyridinyl]indazole-3-carboxamide is [2H]COc1ncc(-c2ccc3c(C(N)=O)nn(C([2H])C)c3c2)cc1C(=O)N[C@@H](C[2H])c1cc(OC(F)(F)F)ccc1F.

What is the InChIKey of 1-(1-deuterioethyl)-6-[5-[[(1S)-2-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-6-(deuteriomethoxy)-3-pyridinyl]indazole-3-carboxamide?

The InChIKey is UFFXDWCBBKEIKS-RZSUNJJISA-N. The full InChI is InChI=1S/C26H23F4N5O4/c1-4-35-21-10-14(5-7-17(21)22(34-35)23(31)36)15-9-19(25(38-3)32-12-15)24(37)33-13(2)18-11-16(6-8-20(18)27)39-26(28,29)30/h5-13H,4H2,1-3H3,(H2,31,36)(H,33,37)/t13-/m0/s1/i2D,3D,4D/t4?,13-.

What are the key properties of 1-(1-deuterioethyl)-6-[5-[[(1S)-2-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-6-(deuteriomethoxy)-3-pyridinyl]indazole-3-carboxamide?

1-(1-deuterioethyl)-6-[5-[[(1S)-2-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-6-(deuteriomethoxy)-3-pyridinyl]indazole-3-carboxamide has a molecular weight of 548.51 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-deuterioethyl)-6-[5-[[(1S)-2-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-6-(deuteriomethoxy)-3-pyridinyl]indazole-3-carboxamide is sourced from PubChem (CID 162786269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).