ethyl 1-[6-[[3-[4-(difluoromethyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

C26H29F2N7O3 — CID 134440425

About ethyl 1-[6-[[3-[4-(difluoromethyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[6-[[3-[4-(difluoromethyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 134440425) has the molecular formula C26H29F2N7O3 and a molecular weight of 525.56 g/mol. Its IUPAC name is ethyl 1-[6-[[3-[4-(difluoromethyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[6-[[3-[4-(difluoromethyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
• PubChem CID: 134440425
• Molecular Formula: C26H29F2N7O3
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.23
• IUPAC Name: ethyl 1-[6-[[3-[4-(difluoromethyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
• SMILES: CCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(C(F)F)cc4)nn3CCOC)ncn2)c1C
• InChI: InChI=1S/C26H29F2N7O3/c1-6-38-26(36)22-16(3)32-35(17(22)4)21-13-20(29-14-30-21)31-25-15(2)23(33-34(25)11-12-37-5)18-7-9-19(10-8-18)24(27)28/h7-10,13-14,24H,6,11-12H2,1-5H3,(H,29,30,31)
• InChIKey: QRKZEBHMOQVVSI-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 108.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[[3-[4-(difluoromethyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?

The IUPAC name of ethyl 1-[6-[[3-[4-(difluoromethyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (CID 134440425) is ethyl 1-[6-[[3-[4-(difluoromethyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[6-[[3-[4-(difluoromethyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[6-[[3-[4-(difluoromethyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(C(F)F)cc4)nn3CCOC)ncn2)c1C.

What is the InChIKey of ethyl 1-[6-[[3-[4-(difluoromethyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?

The InChIKey is QRKZEBHMOQVVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O3/c1-6-38-26(36)22-16(3)32-35(17(22)4)21-13-20(29-14-30-21)31-25-15(2)23(33-34(25)11-12-37-5)18-7-9-19(10-8-18)24(27)28/h7-10,13-14,24H,6,11-12H2,1-5H3,(H,29,30,31).

What are the key properties of ethyl 1-[6-[[3-[4-(difluoromethyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?

ethyl 1-[6-[[3-[4-(difluoromethyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 525.56 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[6-[[3-[4-(difluoromethyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 134440425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).