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

C46H50F2N8O5 — CID 164566207

About 4-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]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]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 164566207) has the molecular formula C46H50F2N8O5 and a molecular weight of 832.95 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]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]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 164566207
• Molecular Formula: C46H50F2N8O5
• Molecular Weight: 832.95 g/mol
• Exact Mass: 832.39
• IUPAC Name: 4-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: COc1cc(-n2ncc3c(-c4cccc(Nc5nc(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/C46H50F2N8O5/c1-27-31(7-5-9-35(27)51-42-40-36(52-43(53-42)41(47)48)19-28(22-49-40)24-55-18-11-30(57)25-55)32-8-6-10-37-33(32)23-50-56(37)29-20-38(60-3)34(39(21-29)61-4)26-54(2)46-15-12-45(13-16-46,14-17-46)44(58)59/h5-10,19-23,30,41,57H,11-18,24-26H2,1-4H3,(H,58,59)(H,51,52,53)/t30-,45?,46?/m1/s1
• InChIKey: LMDACJQZWSGSIB-WZVXQURASA-N
• XLogP: 8.21
• TPSA: 150.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.95
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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]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]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 164566207) is 4-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]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]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]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid is COc1cc(-n2ncc3c(-c4cccc(Nc5nc(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]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is LMDACJQZWSGSIB-WZVXQURASA-N. The full InChI is InChI=1S/C46H50F2N8O5/c1-27-31(7-5-9-35(27)51-42-40-36(52-43(53-42)41(47)48)19-28(22-49-40)24-55-18-11-30(57)25-55)32-8-6-10-37-33(32)23-50-56(37)29-20-38(60-3)34(39(21-29)61-4)26-54(2)46-15-12-45(13-16-46,14-17-46)44(58)59/h5-10,19-23,30,41,57H,11-18,24-26H2,1-4H3,(H,58,59)(H,51,52,53)/t30-,45?,46?/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]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]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 832.95 g/mol, XLogP of 8.21, 13 rotatable bonds, 3 hydrogen bond donors, and 12 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]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 164566207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).