1-[[5-(1H-pyrazol-4-yl)-2-[6-[[6-(trideuteriomethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyridin-2-yl]oxymethyl]cyclopropane-1-carbonitrile

C25H29N7O2 — CID 171854575

IUPAC1-[[5-(1H-pyrazol-4-yl)-2-[6-[[6-(trideuteriomethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyridin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
SMILES[2H]C([2H])([2H])Oc1ccc(CN2C3CC2CN(C2(OCC4(C#N)CC4)C=CC(c4cn[nH]c4)=CN2)C3)cn1
InChIInChI=1S/C25H29N7O2/c1-33-23-3-2-18(9-27-23)13-32-21-8-22(32)15-31(14-21)25(34-17-24(16-26)6-7-24)5-4-19(10-28-25)20-11-29-30-12-20/h2-5,9-12,21-22,28H,6-8,13-15,17H2,1H3,(H,29,30)/i1D3
InChIKeyGCIKLLABVAYGRD-FIBGUPNXSA-N
MW462.57 g/mol
LogP2.25
Rot. Bonds9

About 1-[[5-(1H-pyrazol-4-yl)-2-[6-[[6-(trideuteriomethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyridin-2-yl]oxymethyl]cyclopropane-1-carbonitrile

1-[[5-(1H-pyrazol-4-yl)-2-[6-[[6-(trideuteriomethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyridin-2-yl]oxymethyl]cyclopropane-1-carbonitrile (PubChem CID 171854575) has the molecular formula C25H29N7O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is 1-[[5-(1H-pyrazol-4-yl)-2-[6-[[6-(trideuteriomethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyridin-2-yl]oxymethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[5-(1H-pyrazol-4-yl)-2-[6-[[6-(trideuteriomethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyridin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
PubChem CID171854575
Molecular FormulaC25H29N7O2
Molecular Weight462.57 g/mol
Exact Mass462.26
IUPAC Name1-[[5-(1H-pyrazol-4-yl)-2-[6-[[6-(trideuteriomethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyridin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
SMILES[2H]C([2H])([2H])Oc1ccc(CN2C3CC2CN(C2(OCC4(C#N)CC4)C=CC(c4cn[nH]c4)=CN2)C3)cn1
InChIInChI=1S/C25H29N7O2/c1-33-23-3-2-18(9-27-23)13-32-21-8-22(32)15-31(14-21)25(34-17-24(16-26)6-7-24)5-4-19(10-28-25)20-11-29-30-12-20/h2-5,9-12,21-22,28H,6-8,13-15,17H2,1H3,(H,29,30)/i1D3
InChIKeyGCIKLLABVAYGRD-FIBGUPNXSA-N
XLogP2.25
TPSA102.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[5-(1H-pyrazol-4-yl)-2-[6-[[6-(trideuteriomethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyridin-2-yl]oxymethyl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1H-pyrazol-4-yl)-2-[6-[[6-(trideuteriomethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyridin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[5-(1H-pyrazol-4-yl)-2-[6-[[6-(trideuteriomethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyridin-2-yl]oxymethyl]cyclopropane-1-carbonitrile (CID 171854575) is 1-[[5-(1H-pyrazol-4-yl)-2-[6-[[6-(trideuteriomethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyridin-2-yl]oxymethyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[5-(1H-pyrazol-4-yl)-2-[6-[[6-(trideuteriomethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyridin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[5-(1H-pyrazol-4-yl)-2-[6-[[6-(trideuteriomethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyridin-2-yl]oxymethyl]cyclopropane-1-carbonitrile is [2H]C([2H])([2H])Oc1ccc(CN2C3CC2CN(C2(OCC4(C#N)CC4)C=CC(c4cn[nH]c4)=CN2)C3)cn1.
What is the InChIKey of 1-[[5-(1H-pyrazol-4-yl)-2-[6-[[6-(trideuteriomethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyridin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?
The InChIKey is GCIKLLABVAYGRD-FIBGUPNXSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-33-23-3-2-18(9-27-23)13-32-21-8-22(32)15-31(14-21)25(34-17-24(16-26)6-7-24)5-4-19(10-28-25)20-11-29-30-12-20/h2-5,9-12,21-22,28H,6-8,13-15,17H2,1H3,(H,29,30)/i1D3.
What are the key properties of 1-[[5-(1H-pyrazol-4-yl)-2-[6-[[6-(trideuteriomethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyridin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?
1-[[5-(1H-pyrazol-4-yl)-2-[6-[[6-(trideuteriomethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyridin-2-yl]oxymethyl]cyclopropane-1-carbonitrile has a molecular weight of 462.57 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1H-pyrazol-4-yl)-2-[6-[[6-(trideuteriomethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyridin-2-yl]oxymethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 171854575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).