3-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxybenzamide

C20H22F2N6O2 — CID 165436864

IUPAC3-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxybenzamide
SMILESCOc1c(C#N)cccc1C(=O)NC1CCC2NNC(c3cnn(C(F)F)c3)C2C1
InChIInChI=1S/C20H22F2N6O2/c1-30-18-11(8-23)3-2-4-14(18)19(29)25-13-5-6-16-15(7-13)17(27-26-16)12-9-24-28(10-12)20(21)22/h2-4,9-10,13,15-17,20,26-27H,5-7H2,1H3,(H,25,29)
InChIKeyQJOAJXOKZZIPAI-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.27
Rot. Bonds5

About 3-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxybenzamide

3-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxybenzamide (PubChem CID 165436864) has the molecular formula C20H22F2N6O2 and a molecular weight of 416.43 g/mol. Its IUPAC name is 3-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name3-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxybenzamide
PubChem CID165436864
Molecular FormulaC20H22F2N6O2
Molecular Weight416.43 g/mol
Exact Mass416.18
IUPAC Name3-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxybenzamide
SMILESCOc1c(C#N)cccc1C(=O)NC1CCC2NNC(c3cnn(C(F)F)c3)C2C1
InChIInChI=1S/C20H22F2N6O2/c1-30-18-11(8-23)3-2-4-14(18)19(29)25-13-5-6-16-15(7-13)17(27-26-16)12-9-24-28(10-12)20(21)22/h2-4,9-10,13,15-17,20,26-27H,5-7H2,1H3,(H,25,29)
InChIKeyQJOAJXOKZZIPAI-UHFFFAOYSA-N
XLogP2.27
TPSA104.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxybenzamide?
The IUPAC name of 3-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxybenzamide (CID 165436864) is 3-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxybenzamide.
What is the SMILES notation for 3-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxybenzamide?
The canonical SMILES for 3-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxybenzamide is COc1c(C#N)cccc1C(=O)NC1CCC2NNC(c3cnn(C(F)F)c3)C2C1.
What is the InChIKey of 3-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxybenzamide?
The InChIKey is QJOAJXOKZZIPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O2/c1-30-18-11(8-23)3-2-4-14(18)19(29)25-13-5-6-16-15(7-13)17(27-26-16)12-9-24-28(10-12)20(21)22/h2-4,9-10,13,15-17,20,26-27H,5-7H2,1H3,(H,25,29).
What are the key properties of 3-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxybenzamide?
3-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxybenzamide has a molecular weight of 416.43 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxybenzamide is sourced from PubChem (CID 165436864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).