4-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid

C51H58F2N8O7 — CID 164566437

About 4-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 164566437) has the molecular formula C51H58F2N8O7 and a molecular weight of 933.07 g/mol. Its IUPAC name is 4-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 164566437
• Molecular Formula: C51H58F2N8O7
• Molecular Weight: 933.07 g/mol
• Exact Mass: 932.44
• IUPAC Name: 4-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: COc1cc(-n2ncc3c(-c4cccc(N(C(=O)OC(C)(C)C)c5nc(C(F)F)nc6cc(CN7CC[C@@H](O)C7)cnc56)c4C)cccc32)cc(OC)c1CN(C)C12CCC(C(=O)O)(CC1)CC2
• InChI: InChI=1S/C51H58F2N8O7/c1-30-34(10-8-12-39(30)60(48(65)68-49(2,3)4)46-43-38(56-45(57-46)44(52)53)22-31(25-54-43)27-59-21-14-33(62)28-59)35-11-9-13-40-36(35)26-55-61(40)32-23-41(66-6)37(42(24-32)67-7)29-58(5)51-18-15-50(16-19-51,17-20-51)47(63)64/h8-13,22-26,33,44,62H,14-21,27-29H2,1-7H3,(H,63,64)/t33-,50?,51?/m1/s1
• InChIKey: MMLZHQQDIYBUHB-MQZRVRFESA-N
• XLogP: 9.54
• TPSA: 168.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.07
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 164566437) is 4-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid is COc1cc(-n2ncc3c(-c4cccc(N(C(=O)OC(C)(C)C)c5nc(C(F)F)nc6cc(CN7CC[C@@H](O)C7)cnc56)c4C)cccc32)cc(OC)c1CN(C)C12CCC(C(=O)O)(CC1)CC2.

What is the InChIKey of 4-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is MMLZHQQDIYBUHB-MQZRVRFESA-N. The full InChI is InChI=1S/C51H58F2N8O7/c1-30-34(10-8-12-39(30)60(48(65)68-49(2,3)4)46-43-38(56-45(57-46)44(52)53)22-31(25-54-43)27-59-21-14-33(62)28-59)35-11-9-13-40-36(35)26-55-61(40)32-23-41(66-6)37(42(24-32)67-7)29-58(5)51-18-15-50(16-19-51,17-20-51)47(63)64/h8-13,22-26,33,44,62H,14-21,27-29H2,1-7H3,(H,63,64)/t33-,50?,51?/m1/s1.

What are the key properties of 4-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 933.07 g/mol, XLogP of 9.54, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 164566437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).