2-[4-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]acetic acid

C50H55F2N7O9 — CID 170645446

About 2-[4-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]acetic acid

2-[4-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]acetic acid (PubChem CID 170645446) has the molecular formula C50H55F2N7O9 and a molecular weight of 936.03 g/mol. Its IUPAC name is 2-[4-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]acetic acid
• PubChem CID: 170645446
• Molecular Formula: C50H55F2N7O9
• Molecular Weight: 936.03 g/mol
• Exact Mass: 935.40
• IUPAC Name: 2-[4-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]acetic acid
• SMILES: COc1cc(-n2ncc3c(-c4cccc(N(C(=O)OC(C)(C)C)c5nc(C(F)F)nc6cc(CN(C(=O)OC(C)(C)C)C7CCC(CC(=O)O)CC7)cnc56)c4C)cccc32)cc(OC)c1C=O
• InChI: InChI=1S/C50H55F2N7O9/c1-28-33(34-13-11-15-39-35(34)25-54-59(39)32-22-40(65-8)36(27-60)41(23-32)66-9)12-10-14-38(28)58(48(64)68-50(5,6)7)46-43-37(55-45(56-46)44(51)52)20-30(24-53-43)26-57(47(63)67-49(2,3)4)31-18-16-29(17-19-31)21-42(61)62/h10-15,20,22-25,27,29,31,44H,16-19,21,26H2,1-9H3,(H,61,62)
• InChIKey: TTZNPARDZZRRJM-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 188.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.03
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]acetic acid (CID 170645446) is 2-[4-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]acetic acid is COc1cc(-n2ncc3c(-c4cccc(N(C(=O)OC(C)(C)C)c5nc(C(F)F)nc6cc(CN(C(=O)OC(C)(C)C)C7CCC(CC(=O)O)CC7)cnc56)c4C)cccc32)cc(OC)c1C=O.

What is the InChIKey of 2-[4-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]acetic acid?

The InChIKey is TTZNPARDZZRRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55F2N7O9/c1-28-33(34-13-11-15-39-35(34)25-54-59(39)32-22-40(65-8)36(27-60)41(23-32)66-9)12-10-14-38(28)58(48(64)68-50(5,6)7)46-43-37(55-45(56-46)44(51)52)20-30(24-53-43)26-57(47(63)67-49(2,3)4)31-18-16-29(17-19-31)21-42(61)62/h10-15,20,22-25,27,29,31,44H,16-19,21,26H2,1-9H3,(H,61,62).

What are the key properties of 2-[4-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]acetic acid?

2-[4-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]acetic acid has a molecular weight of 936.03 g/mol, XLogP of 10.95, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]acetic acid is sourced from PubChem (CID 170645446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).