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

C21H24F2N6O2 — CID 165436896

IUPAC4-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxy-6-methylbenzamide
SMILESCOc1cc(C#N)cc(C)c1C(=O)NC1CCC2NNC(c3cnn(C(F)F)c3)C2C1
InChIInChI=1S/C21H24F2N6O2/c1-11-5-12(8-24)6-17(31-2)18(11)20(30)26-14-3-4-16-15(7-14)19(28-27-16)13-9-25-29(10-13)21(22)23/h5-6,9-10,14-16,19,21,27-28H,3-4,7H2,1-2H3,(H,26,30)
InChIKeyPRXYLFTUOWBBJW-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.58
Rot. Bonds5

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

4-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxy-6-methylbenzamide (PubChem CID 165436896) has the molecular formula C21H24F2N6O2 and a molecular weight of 430.46 g/mol. Its IUPAC name is 4-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxy-6-methylbenzamide.

Molecular Properties

Compound Name4-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxy-6-methylbenzamide
PubChem CID165436896
Molecular FormulaC21H24F2N6O2
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name4-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxy-6-methylbenzamide
SMILESCOc1cc(C#N)cc(C)c1C(=O)NC1CCC2NNC(c3cnn(C(F)F)c3)C2C1
InChIInChI=1S/C21H24F2N6O2/c1-11-5-12(8-24)6-17(31-2)18(11)20(30)26-14-3-4-16-15(7-14)19(28-27-16)13-9-25-29(10-13)21(22)23/h5-6,9-10,14-16,19,21,27-28H,3-4,7H2,1-2H3,(H,26,30)
InChIKeyPRXYLFTUOWBBJW-UHFFFAOYSA-N
XLogP2.58
TPSA104.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxy-6-methylbenzamide?
The IUPAC name of 4-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxy-6-methylbenzamide (CID 165436896) is 4-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxy-6-methylbenzamide.
What is the SMILES notation for 4-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxy-6-methylbenzamide?
The canonical SMILES for 4-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxy-6-methylbenzamide is COc1cc(C#N)cc(C)c1C(=O)NC1CCC2NNC(c3cnn(C(F)F)c3)C2C1.
What is the InChIKey of 4-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxy-6-methylbenzamide?
The InChIKey is PRXYLFTUOWBBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O2/c1-11-5-12(8-24)6-17(31-2)18(11)20(30)26-14-3-4-16-15(7-14)19(28-27-16)13-9-25-29(10-13)21(22)23/h5-6,9-10,14-16,19,21,27-28H,3-4,7H2,1-2H3,(H,26,30).
What are the key properties of 4-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxy-6-methylbenzamide?
4-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxy-6-methylbenzamide has a molecular weight of 430.46 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2-methoxy-6-methylbenzamide is sourced from PubChem (CID 165436896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).