1-[2,2,3,3,5,5,6,6-octadeuterio-4-[isocyano-(3,4,6-trideuterio-5-methyl-2-pyridinyl)methylidene]piperidin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C26H24N8O3 — CID 157252393

IUPAC1-[2,2,3,3,5,5,6,6-octadeuterio-4-[isocyano-(3,4,6-trideuterio-5-methyl-2-pyridinyl)methylidene]piperidin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILES[2H]c1nc(C([N+]#[C-])=C2C([2H])([2H])C([2H])([2H])N(C(=O)C(=O)c3c[nH]c4c(-n5cnc(C([2H])([2H])[2H])n5)ncc(OC([2H])([2H])[2H])c34)C([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1C
InChIInChI=1S/C26H24N8O3/c1-15-5-6-19(28-11-15)22(27-3)17-7-9-33(10-8-17)26(36)24(35)18-12-29-23-21(18)20(37-4)13-30-25(23)34-14-31-16(2)32-34/h5-6,11-14,29H,7-10H2,1-2,4H3/i2D3,4D3,5D,6D,7D2,8D2,9D2,10D2,11D
InChIKeyPYCRXXOJJRZLCY-IJXURPLSSA-N
MW513.63 g/mol
LogP3.30
Rot. Bonds7

About 1-[2,2,3,3,5,5,6,6-octadeuterio-4-[isocyano-(3,4,6-trideuterio-5-methyl-2-pyridinyl)methylidene]piperidin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[2,2,3,3,5,5,6,6-octadeuterio-4-[isocyano-(3,4,6-trideuterio-5-methyl-2-pyridinyl)methylidene]piperidin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 157252393) has the molecular formula C26H24N8O3 and a molecular weight of 513.63 g/mol. Its IUPAC name is 1-[2,2,3,3,5,5,6,6-octadeuterio-4-[isocyano-(3,4,6-trideuterio-5-methyl-2-pyridinyl)methylidene]piperidin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[2,2,3,3,5,5,6,6-octadeuterio-4-[isocyano-(3,4,6-trideuterio-5-methyl-2-pyridinyl)methylidene]piperidin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID157252393
Molecular FormulaC26H24N8O3
Molecular Weight513.63 g/mol
Exact Mass513.30
IUPAC Name1-[2,2,3,3,5,5,6,6-octadeuterio-4-[isocyano-(3,4,6-trideuterio-5-methyl-2-pyridinyl)methylidene]piperidin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILES[2H]c1nc(C([N+]#[C-])=C2C([2H])([2H])C([2H])([2H])N(C(=O)C(=O)c3c[nH]c4c(-n5cnc(C([2H])([2H])[2H])n5)ncc(OC([2H])([2H])[2H])c34)C([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1C
InChIInChI=1S/C26H24N8O3/c1-15-5-6-19(28-11-15)22(27-3)17-7-9-33(10-8-17)26(36)24(35)18-12-29-23-21(18)20(37-4)13-30-25(23)34-14-31-16(2)32-34/h5-6,11-14,29H,7-10H2,1-2,4H3/i2D3,4D3,5D,6D,7D2,8D2,9D2,10D2,11D
InChIKeyPYCRXXOJJRZLCY-IJXURPLSSA-N
XLogP3.30
TPSA123.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.63
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[2,2,3,3,5,5,6,6-octadeuterio-4-[isocyano-(3,4,6-trideuterio-5-methyl-2-pyridinyl)methylidene]piperidin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2,2,3,3,5,5,6,6-octadeuterio-4-[isocyano-(3,4,6-trideuterio-5-methyl-2-pyridinyl)methylidene]piperidin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[2,2,3,3,5,5,6,6-octadeuterio-4-[isocyano-(3,4,6-trideuterio-5-methyl-2-pyridinyl)methylidene]piperidin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 157252393) is 1-[2,2,3,3,5,5,6,6-octadeuterio-4-[isocyano-(3,4,6-trideuterio-5-methyl-2-pyridinyl)methylidene]piperidin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[2,2,3,3,5,5,6,6-octadeuterio-4-[isocyano-(3,4,6-trideuterio-5-methyl-2-pyridinyl)methylidene]piperidin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[2,2,3,3,5,5,6,6-octadeuterio-4-[isocyano-(3,4,6-trideuterio-5-methyl-2-pyridinyl)methylidene]piperidin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is [2H]c1nc(C([N+]#[C-])=C2C([2H])([2H])C([2H])([2H])N(C(=O)C(=O)c3c[nH]c4c(-n5cnc(C([2H])([2H])[2H])n5)ncc(OC([2H])([2H])[2H])c34)C([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1C.
What is the InChIKey of 1-[2,2,3,3,5,5,6,6-octadeuterio-4-[isocyano-(3,4,6-trideuterio-5-methyl-2-pyridinyl)methylidene]piperidin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is PYCRXXOJJRZLCY-IJXURPLSSA-N. The full InChI is InChI=1S/C26H24N8O3/c1-15-5-6-19(28-11-15)22(27-3)17-7-9-33(10-8-17)26(36)24(35)18-12-29-23-21(18)20(37-4)13-30-25(23)34-14-31-16(2)32-34/h5-6,11-14,29H,7-10H2,1-2,4H3/i2D3,4D3,5D,6D,7D2,8D2,9D2,10D2,11D.
What are the key properties of 1-[2,2,3,3,5,5,6,6-octadeuterio-4-[isocyano-(3,4,6-trideuterio-5-methyl-2-pyridinyl)methylidene]piperidin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-[2,2,3,3,5,5,6,6-octadeuterio-4-[isocyano-(3,4,6-trideuterio-5-methyl-2-pyridinyl)methylidene]piperidin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 513.63 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2,3,3,5,5,6,6-octadeuterio-4-[isocyano-(3,4,6-trideuterio-5-methyl-2-pyridinyl)methylidene]piperidin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 157252393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).