N-propan-2-yl-6-[6-(trideuteriomethoxy)-5-[1-[2-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide

C27H26F3N5O4 — CID 166041428

About N-propan-2-yl-6-[6-(trideuteriomethoxy)-5-[1-[2-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide

N-propan-2-yl-6-[6-(trideuteriomethoxy)-5-[1-[2-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 166041428) has the molecular formula C27H26F3N5O4 and a molecular weight of 544.55 g/mol. Its IUPAC name is N-propan-2-yl-6-[6-(trideuteriomethoxy)-5-[1-[2-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: N-propan-2-yl-6-[6-(trideuteriomethoxy)-5-[1-[2-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide
• PubChem CID: 166041428
• Molecular Formula: C27H26F3N5O4
• Molecular Weight: 544.55 g/mol
• Exact Mass: 544.21
• IUPAC Name: N-propan-2-yl-6-[6-(trideuteriomethoxy)-5-[1-[2-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide
• SMILES: [2H]C([2H])([2H])Oc1ncc(-c2ccc3c(C(=O)NC(C)C)n[nH]c3c2)cc1C(=O)NC(C)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C27H26F3N5O4/c1-14(2)32-25(37)23-19-10-9-16(12-21(19)34-35-23)17-11-20(26(38-4)31-13-17)24(36)33-15(3)18-7-5-6-8-22(18)39-27(28,29)30/h5-15H,1-4H3,(H,32,37)(H,33,36)(H,34,35)/i4D3
• InChIKey: ZKBHHKMBLKRVJH-GKOSEXJESA-N
• XLogP: 5.16
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.55
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-6-[6-(trideuteriomethoxy)-5-[1-[2-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide?

The IUPAC name of N-propan-2-yl-6-[6-(trideuteriomethoxy)-5-[1-[2-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide (CID 166041428) is N-propan-2-yl-6-[6-(trideuteriomethoxy)-5-[1-[2-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide.

What is the SMILES notation for N-propan-2-yl-6-[6-(trideuteriomethoxy)-5-[1-[2-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide?

The canonical SMILES for N-propan-2-yl-6-[6-(trideuteriomethoxy)-5-[1-[2-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide is [2H]C([2H])([2H])Oc1ncc(-c2ccc3c(C(=O)NC(C)C)n[nH]c3c2)cc1C(=O)NC(C)c1ccccc1OC(F)(F)F.

What is the InChIKey of N-propan-2-yl-6-[6-(trideuteriomethoxy)-5-[1-[2-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide?

The InChIKey is ZKBHHKMBLKRVJH-GKOSEXJESA-N. The full InChI is InChI=1S/C27H26F3N5O4/c1-14(2)32-25(37)23-19-10-9-16(12-21(19)34-35-23)17-11-20(26(38-4)31-13-17)24(36)33-15(3)18-7-5-6-8-22(18)39-27(28,29)30/h5-15H,1-4H3,(H,32,37)(H,33,36)(H,34,35)/i4D3.

What are the key properties of N-propan-2-yl-6-[6-(trideuteriomethoxy)-5-[1-[2-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide?

N-propan-2-yl-6-[6-(trideuteriomethoxy)-5-[1-[2-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 544.55 g/mol, XLogP of 5.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-propan-2-yl-6-[6-(trideuteriomethoxy)-5-[1-[2-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 166041428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).