3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate

C40H38F2N6O6 — CID 53483223

About 3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate

3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate (PubChem CID 53483223) has the molecular formula C40H38F2N6O6 and a molecular weight of 736.78 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: 3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
• PubChem CID: 53483223
• Molecular Formula: C40H38F2N6O6
• Molecular Weight: 736.78 g/mol
• Exact Mass: 736.28
• IUPAC Name: 3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
• SMILES: CC1CC(C)(C)c2cccc(NC(=O)c3cn(C)nc3C(F)F)c21.CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
• InChI: InChI=1S/C22H17N3O5.C18H21F2N3O/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23;1-10-8-18(2,3)12-6-5-7-13(14(10)12)21-17(24)11-9-23(4)22-15(11)16(19)20/h3-11,13-14H,1-2H3;5-7,9-10,16H,8H2,1-4H3,(H,21,24)/b17-13+
• InChIKey: GFVQYQRJRPIPDT-IWSIBTJSSA-N
• XLogP: 8.49
• TPSA: 150.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.78
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?

The IUPAC name of 3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate (CID 53483223) is 3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate.

What is the SMILES notation for 3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?

The canonical SMILES for 3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate is CC1CC(C)(C)c2cccc(NC(=O)c3cn(C)nc3C(F)F)c21.CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1.

What is the InChIKey of 3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?

The InChIKey is GFVQYQRJRPIPDT-IWSIBTJSSA-N. The full InChI is InChI=1S/C22H17N3O5.C18H21F2N3O/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23;1-10-8-18(2,3)12-6-5-7-13(14(10)12)21-17(24)11-9-23(4)22-15(11)16(19)20/h3-11,13-14H,1-2H3;5-7,9-10,16H,8H2,1-4H3,(H,21,24)/b17-13+;.

What are the key properties of 3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?

3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate has a molecular weight of 736.78 g/mol, XLogP of 8.49, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 53483223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).