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

C29H27F3N6O4 — CID 172606104

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

4-[4-cyano-2-methyl-6-[1-(oxetan-2-ylmethyl)pyrazol-4-yl]indazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide (PubChem CID 172606104) has the molecular formula C29H27F3N6O4 and a molecular weight of 580.57 g/mol. Its IUPAC name is 4-[4-cyano-2-methyl-6-[1-(oxetan-2-ylmethyl)pyrazol-4-yl]indazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[4-cyano-2-methyl-6-[1-(oxetan-2-ylmethyl)pyrazol-4-yl]indazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide
• PubChem CID: 172606104
• Molecular Formula: C29H27F3N6O4
• Molecular Weight: 580.57 g/mol
• Exact Mass: 580.20
• IUPAC Name: 4-[4-cyano-2-methyl-6-[1-(oxetan-2-ylmethyl)pyrazol-4-yl]indazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide
• SMILES: COc1cc(-c2c3c(C#N)cc(-c4cnn(CC5CCO5)c4)cc3nn2C)cc(OC(F)F)c1C(=O)NCC1(F)CC1
• InChI: InChI=1S/C29H27F3N6O4/c1-37-26(17-9-22(40-2)25(23(10-17)42-28(30)31)27(39)34-15-29(32)4-5-29)24-18(11-33)7-16(8-21(24)36-37)19-12-35-38(13-19)14-20-3-6-41-20/h7-10,12-13,20,28H,3-6,14-15H2,1-2H3,(H,34,39)
• InChIKey: WXQPYUIWBVQAJB-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 116.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.57
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-methyl-6-[1-(oxetan-2-ylmethyl)pyrazol-4-yl]indazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide?

The IUPAC name of 4-[4-cyano-2-methyl-6-[1-(oxetan-2-ylmethyl)pyrazol-4-yl]indazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide (CID 172606104) is 4-[4-cyano-2-methyl-6-[1-(oxetan-2-ylmethyl)pyrazol-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-(oxetan-2-ylmethyl)pyrazol-4-yl]indazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide?

The canonical SMILES for 4-[4-cyano-2-methyl-6-[1-(oxetan-2-ylmethyl)pyrazol-4-yl]indazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide is COc1cc(-c2c3c(C#N)cc(-c4cnn(CC5CCO5)c4)cc3nn2C)cc(OC(F)F)c1C(=O)NCC1(F)CC1.

What is the InChIKey of 4-[4-cyano-2-methyl-6-[1-(oxetan-2-ylmethyl)pyrazol-4-yl]indazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide?

The InChIKey is WXQPYUIWBVQAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O4/c1-37-26(17-9-22(40-2)25(23(10-17)42-28(30)31)27(39)34-15-29(32)4-5-29)24-18(11-33)7-16(8-21(24)36-37)19-12-35-38(13-19)14-20-3-6-41-20/h7-10,12-13,20,28H,3-6,14-15H2,1-2H3,(H,34,39).

What are the key properties of 4-[4-cyano-2-methyl-6-[1-(oxetan-2-ylmethyl)pyrazol-4-yl]indazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide?

4-[4-cyano-2-methyl-6-[1-(oxetan-2-ylmethyl)pyrazol-4-yl]indazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide has a molecular weight of 580.57 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyano-2-methyl-6-[1-(oxetan-2-ylmethyl)pyrazol-4-yl]indazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide is sourced from PubChem (CID 172606104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).