4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxybenzamide

C22H18F2N6O3 — CID 172605932

IUPAC4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxybenzamide
SMILESCOc1cc(-c2c3c(C#N)cc(-c4cnn(C)c4)cc3nn2C)cc(OC(F)F)c1C(N)=O
InChIInChI=1S/C22H18F2N6O3/c1-29-10-14(9-27-29)11-4-13(8-25)18-15(5-11)28-30(2)20(18)12-6-16(32-3)19(21(26)31)17(7-12)33-22(23)24/h4-7,9-10,22H,1-3H3,(H2,26,31)
InChIKeyDCRMEKYYYXCFBV-UHFFFAOYSA-N
MW452.42 g/mol
LogP3.22
Rot. Bonds6

About 4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxybenzamide

4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxybenzamide (PubChem CID 172605932) has the molecular formula C22H18F2N6O3 and a molecular weight of 452.42 g/mol. Its IUPAC name is 4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxybenzamide.

Molecular Properties

Compound Name4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxybenzamide
PubChem CID172605932
Molecular FormulaC22H18F2N6O3
Molecular Weight452.42 g/mol
Exact Mass452.14
IUPAC Name4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxybenzamide
SMILESCOc1cc(-c2c3c(C#N)cc(-c4cnn(C)c4)cc3nn2C)cc(OC(F)F)c1C(N)=O
InChIInChI=1S/C22H18F2N6O3/c1-29-10-14(9-27-29)11-4-13(8-25)18-15(5-11)28-30(2)20(18)12-6-16(32-3)19(21(26)31)17(7-12)33-22(23)24/h4-7,9-10,22H,1-3H3,(H2,26,31)
InChIKeyDCRMEKYYYXCFBV-UHFFFAOYSA-N
XLogP3.22
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxybenzamide?
The IUPAC name of 4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxybenzamide (CID 172605932) is 4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxybenzamide.
What is the SMILES notation for 4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxybenzamide?
The canonical SMILES for 4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxybenzamide is COc1cc(-c2c3c(C#N)cc(-c4cnn(C)c4)cc3nn2C)cc(OC(F)F)c1C(N)=O.
What is the InChIKey of 4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxybenzamide?
The InChIKey is DCRMEKYYYXCFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O3/c1-29-10-14(9-27-29)11-4-13(8-25)18-15(5-11)28-30(2)20(18)12-6-16(32-3)19(21(26)31)17(7-12)33-22(23)24/h4-7,9-10,22H,1-3H3,(H2,26,31).
What are the key properties of 4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxybenzamide?
4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxybenzamide has a molecular weight of 452.42 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxybenzamide is sourced from PubChem (CID 172605932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).