1-(1-deuterioethyl)-6-[6-(deuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]indazole-3-carboxamide

C26H24F3N5O3 — CID 166041409

About 1-(1-deuterioethyl)-6-[6-(deuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]indazole-3-carboxamide

1-(1-deuterioethyl)-6-[6-(deuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]indazole-3-carboxamide (PubChem CID 166041409) has the molecular formula C26H24F3N5O3 and a molecular weight of 513.52 g/mol. Its IUPAC name is 1-(1-deuterioethyl)-6-[6-(deuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(1-deuterioethyl)-6-[6-(deuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]indazole-3-carboxamide
• PubChem CID: 166041409
• Molecular Formula: C26H24F3N5O3
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.20
• IUPAC Name: 1-(1-deuterioethyl)-6-[6-(deuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]indazole-3-carboxamide
• SMILES: [2H]COc1ncc(-c2ccc3c(C(N)=O)nn(C([2H])C)c3c2)cc1C(=O)N[C@H](C)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H24F3N5O3/c1-4-34-21-12-16(8-9-19(21)22(33-34)23(30)35)17-11-20(25(37-3)31-13-17)24(36)32-14(2)15-6-5-7-18(10-15)26(27,28)29/h5-14H,4H2,1-3H3,(H2,30,35)(H,32,36)/t14-/m1/s1/i3D,4D/t4?,14-
• InChIKey: DOWNMPXJMVNXBU-DXCKPJBQSA-N
• XLogP: 4.74
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1-deuterioethyl)-6-[6-(deuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]indazole-3-carboxamide?

The IUPAC name of 1-(1-deuterioethyl)-6-[6-(deuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]indazole-3-carboxamide (CID 166041409) is 1-(1-deuterioethyl)-6-[6-(deuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]indazole-3-carboxamide.

What is the SMILES notation for 1-(1-deuterioethyl)-6-[6-(deuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]indazole-3-carboxamide?

The canonical SMILES for 1-(1-deuterioethyl)-6-[6-(deuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]indazole-3-carboxamide is [2H]COc1ncc(-c2ccc3c(C(N)=O)nn(C([2H])C)c3c2)cc1C(=O)N[C@H](C)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-(1-deuterioethyl)-6-[6-(deuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]indazole-3-carboxamide?

The InChIKey is DOWNMPXJMVNXBU-DXCKPJBQSA-N. The full InChI is InChI=1S/C26H24F3N5O3/c1-4-34-21-12-16(8-9-19(21)22(33-34)23(30)35)17-11-20(25(37-3)31-13-17)24(36)32-14(2)15-6-5-7-18(10-15)26(27,28)29/h5-14H,4H2,1-3H3,(H2,30,35)(H,32,36)/t14-/m1/s1/i3D,4D/t4?,14-.

What are the key properties of 1-(1-deuterioethyl)-6-[6-(deuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]indazole-3-carboxamide?

1-(1-deuterioethyl)-6-[6-(deuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]indazole-3-carboxamide has a molecular weight of 513.52 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-deuterioethyl)-6-[6-(deuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]indazole-3-carboxamide is sourced from PubChem (CID 166041409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).