6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide

C25H22F3N5O3 — CID 156699933

IUPAC6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1n[nH]c2cc(-c3cnc(OC([2H])([2H])[2H])c(C(=O)N[C@H](C)c4cccc(C(F)(F)F)c4)c3)ccc12
InChIInChI=1S/C25H22F3N5O3/c1-13(14-5-4-6-17(9-14)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-/m1/s1/i2D3,3D3
InChIKeyVQALIWNYSZQKKV-MFFOQZMWSA-N
MW503.51 g/mol
LogP4.50
Rot. Bonds8

About 6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide

6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide (PubChem CID 156699933) has the molecular formula C25H22F3N5O3 and a molecular weight of 503.51 g/mol. Its IUPAC name is 6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide
PubChem CID156699933
Molecular FormulaC25H22F3N5O3
Molecular Weight503.51 g/mol
Exact Mass503.21
IUPAC Name6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1n[nH]c2cc(-c3cnc(OC([2H])([2H])[2H])c(C(=O)N[C@H](C)c4cccc(C(F)(F)F)c4)c3)ccc12
InChIInChI=1S/C25H22F3N5O3/c1-13(14-5-4-6-17(9-14)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-/m1/s1/i2D3,3D3
InChIKeyVQALIWNYSZQKKV-MFFOQZMWSA-N
XLogP4.50
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide?
The IUPAC name of 6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide (CID 156699933) is 6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide.
What is the SMILES notation for 6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide?
The canonical SMILES for 6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1n[nH]c2cc(-c3cnc(OC([2H])([2H])[2H])c(C(=O)N[C@H](C)c4cccc(C(F)(F)F)c4)c3)ccc12.
What is the InChIKey of 6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide?
The InChIKey is VQALIWNYSZQKKV-MFFOQZMWSA-N. The full InChI is InChI=1S/C25H22F3N5O3/c1-13(14-5-4-6-17(9-14)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-/m1/s1/i2D3,3D3.
What are the key properties of 6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide?
6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide has a molecular weight of 503.51 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 156699933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).