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

C26H23F3N6O3 — CID 172605935

IUPAC4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide
SMILESCOc1cc(-c2c3c(C#N)cc(-c4cnn(C)c4)cc3nn2C)cc(OC(F)F)c1C(=O)NCC1(F)CC1
InChIInChI=1S/C26H23F3N6O3/c1-34-12-17(11-32-34)14-6-16(10-30)21-18(7-14)33-35(2)23(21)15-8-19(37-3)22(20(9-15)38-25(27)28)24(36)31-13-26(29)4-5-26/h6-9,11-12,25H,4-5,13H2,1-3H3,(H,31,36)
InChIKeyXHJUGFXDMDPFNJ-UHFFFAOYSA-N
MW524.50 g/mol
LogP4.35
Rot. Bonds8

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

4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide (PubChem CID 172605935) has the molecular formula C26H23F3N6O3 and a molecular weight of 524.50 g/mol. Its IUPAC name is 4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide.

Molecular Properties

Compound Name4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide
PubChem CID172605935
Molecular FormulaC26H23F3N6O3
Molecular Weight524.50 g/mol
Exact Mass524.18
IUPAC Name4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide
SMILESCOc1cc(-c2c3c(C#N)cc(-c4cnn(C)c4)cc3nn2C)cc(OC(F)F)c1C(=O)NCC1(F)CC1
InChIInChI=1S/C26H23F3N6O3/c1-34-12-17(11-32-34)14-6-16(10-30)21-18(7-14)33-35(2)23(21)15-8-19(37-3)22(20(9-15)38-25(27)28)24(36)31-13-26(29)4-5-26/h6-9,11-12,25H,4-5,13H2,1-3H3,(H,31,36)
InChIKeyXHJUGFXDMDPFNJ-UHFFFAOYSA-N
XLogP4.35
TPSA106.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 54.35
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)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide?
The IUPAC name of 4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide (CID 172605935) is 4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide.
What is the SMILES notation for 4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide?
The canonical SMILES for 4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide is COc1cc(-c2c3c(C#N)cc(-c4cnn(C)c4)cc3nn2C)cc(OC(F)F)c1C(=O)NCC1(F)CC1.
What is the InChIKey of 4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide?
The InChIKey is XHJUGFXDMDPFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O3/c1-34-12-17(11-32-34)14-6-16(10-30)21-18(7-14)33-35(2)23(21)15-8-19(37-3)22(20(9-15)38-25(27)28)24(36)31-13-26(29)4-5-26/h6-9,11-12,25H,4-5,13H2,1-3H3,(H,31,36).
What are the key properties of 4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide?
4-[4-cyano-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide has a molecular weight of 524.50 g/mol, XLogP of 4.35, 8 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)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide is sourced from PubChem (CID 172605935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).