methyl 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate

C42H41F4N7O5 — CID 167437030

About methyl 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate

methyl 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate (PubChem CID 167437030) has the molecular formula C42H41F4N7O5 and a molecular weight of 799.83 g/mol. Its IUPAC name is methyl 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate
• PubChem CID: 167437030
• Molecular Formula: C42H41F4N7O5
• Molecular Weight: 799.83 g/mol
• Exact Mass: 799.31
• IUPAC Name: methyl 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate
• SMILES: COC(=O)C1CCN(Cc2cc3nc(-c4cccc(-c5cccc(Nc6nc(C(F)F)nc7cc(CN8CCC(O)C8)cnc67)c5C)c4C)oc3cc2OC(F)F)C1
• InChI: InChI=1S/C42H41F4N7O5/c1-22-28(6-4-8-30(22)40-50-32-15-26(34(58-42(45)46)16-35(32)57-40)20-53-12-10-25(19-53)41(55)56-3)29-7-5-9-31(23(29)2)48-38-36-33(49-39(51-38)37(43)44)14-24(17-47-36)18-52-13-11-27(54)21-52/h4-9,14-17,25,27,37,42,54H,10-13,18-21H2,1-3H3,(H,48,49,51)
• InChIKey: JNRJXESSDBJMNL-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 138.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.83
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate?

The IUPAC name of methyl 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate (CID 167437030) is methyl 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for methyl 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate?

The canonical SMILES for methyl 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(Cc2cc3nc(-c4cccc(-c5cccc(Nc6nc(C(F)F)nc7cc(CN8CCC(O)C8)cnc67)c5C)c4C)oc3cc2OC(F)F)C1.

What is the InChIKey of methyl 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate?

The InChIKey is JNRJXESSDBJMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F4N7O5/c1-22-28(6-4-8-30(22)40-50-32-15-26(34(58-42(45)46)16-35(32)57-40)20-53-12-10-25(19-53)41(55)56-3)29-7-5-9-31(23(29)2)48-38-36-33(49-39(51-38)37(43)44)14-24(17-47-36)18-52-13-11-27(54)21-52/h4-9,14-17,25,27,37,42,54H,10-13,18-21H2,1-3H3,(H,48,49,51).

What are the key properties of methyl 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate?

methyl 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate has a molecular weight of 799.83 g/mol, XLogP of 7.96, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 167437030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).