N-(1,1,2,2,2-pentadeuterioethyl)-6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide

C26H24F3N5O4 — CID 156699935

IUPACN-(1,1,2,2,2-pentadeuterioethyl)-6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-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](C)c1ccccc1OC(F)(F)F
InChIInChI=1S/C26H24F3N5O4/c1-4-30-24(36)22-18-10-9-15(12-20(18)33-34-22)16-11-19(25(37-3)31-13-16)23(35)32-14(2)17-7-5-6-8-21(17)38-26(27,28)29/h5-14H,4H2,1-3H3,(H,30,36)(H,32,35)(H,33,34)/t14-/m1/s1/i1D3,3D3,4D2
InChIKeyVMYMAOMMMXJLIX-PMGDKRRWSA-N
MW535.55 g/mol
LogP4.77
Rot. Bonds10

About N-(1,1,2,2,2-pentadeuterioethyl)-6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide

N-(1,1,2,2,2-pentadeuterioethyl)-6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 156699935) has the molecular formula C26H24F3N5O4 and a molecular weight of 535.55 g/mol. Its IUPAC name is N-(1,1,2,2,2-pentadeuterioethyl)-6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,1,2,2,2-pentadeuterioethyl)-6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID156699935
Molecular FormulaC26H24F3N5O4
Molecular Weight535.55 g/mol
Exact Mass535.23
IUPAC NameN-(1,1,2,2,2-pentadeuterioethyl)-6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-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](C)c1ccccc1OC(F)(F)F
InChIInChI=1S/C26H24F3N5O4/c1-4-30-24(36)22-18-10-9-15(12-20(18)33-34-22)16-11-19(25(37-3)31-13-16)23(35)32-14(2)17-7-5-6-8-21(17)38-26(27,28)29/h5-14H,4H2,1-3H3,(H,30,36)(H,32,35)(H,33,34)/t14-/m1/s1/i1D3,3D3,4D2
InChIKeyVMYMAOMMMXJLIX-PMGDKRRWSA-N
XLogP4.77
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(1,1,2,2,2-pentadeuterioethyl)-6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,1,2,2,2-pentadeuterioethyl)-6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of N-(1,1,2,2,2-pentadeuterioethyl)-6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide (CID 156699935) is N-(1,1,2,2,2-pentadeuterioethyl)-6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-(1,1,2,2,2-pentadeuterioethyl)-6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-(1,1,2,2,2-pentadeuterioethyl)-6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-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](C)c1ccccc1OC(F)(F)F.
What is the InChIKey of N-(1,1,2,2,2-pentadeuterioethyl)-6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is VMYMAOMMMXJLIX-PMGDKRRWSA-N. The full InChI is InChI=1S/C26H24F3N5O4/c1-4-30-24(36)22-18-10-9-15(12-20(18)33-34-22)16-11-19(25(37-3)31-13-16)23(35)32-14(2)17-7-5-6-8-21(17)38-26(27,28)29/h5-14H,4H2,1-3H3,(H,30,36)(H,32,35)(H,33,34)/t14-/m1/s1/i1D3,3D3,4D2.
What are the key properties of N-(1,1,2,2,2-pentadeuterioethyl)-6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
N-(1,1,2,2,2-pentadeuterioethyl)-6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 535.55 g/mol, XLogP of 4.77, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,2,2,2-pentadeuterioethyl)-6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 156699935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).