4-[[4-[3-[1-[4-[[(3-carboxycyclobutyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-chloroanilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid

C45H47ClF2N8O6 — CID 170645167

About 4-[[4-[3-[1-[4-[[(3-carboxycyclobutyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-chloroanilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid

4-[[4-[3-[1-[4-[[(3-carboxycyclobutyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-chloroanilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 170645167) has the molecular formula C45H47ClF2N8O6 and a molecular weight of 869.37 g/mol. Its IUPAC name is 4-[[4-[3-[1-[4-[[(3-carboxycyclobutyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-chloroanilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[3-[1-[4-[[(3-carboxycyclobutyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-chloroanilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid
• PubChem CID: 170645167
• Molecular Formula: C45H47ClF2N8O6
• Molecular Weight: 869.37 g/mol
• Exact Mass: 868.33
• IUPAC Name: 4-[[4-[3-[1-[4-[[(3-carboxycyclobutyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-chloroanilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(-n2ncc3c(-c4cccc(Nc5nc(C(F)F)nc6cc(CN(C)C7CCC(C(=O)O)CC7)cnc56)c4Cl)cccc32)cc(OC)c1CN(C)C1CC(C(=O)O)C1
• InChI: InChI=1S/C45H47ClF2N8O6/c1-54(27-13-11-25(12-14-27)44(57)58)22-24-15-35-40(49-20-24)42(53-43(52-35)41(47)48)51-34-9-5-8-31(39(34)46)30-7-6-10-36-32(30)21-50-56(36)29-18-37(61-3)33(38(19-29)62-4)23-55(2)28-16-26(17-28)45(59)60/h5-10,15,18-21,25-28,41H,11-14,16-17,22-23H2,1-4H3,(H,57,58)(H,59,60)(H,51,52,53)
• InChIKey: JQHVWISSZKLAML-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 168.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.37
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[1-[4-[[(3-carboxycyclobutyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-chloroanilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[4-[3-[1-[4-[[(3-carboxycyclobutyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-chloroanilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid (CID 170645167) is 4-[[4-[3-[1-[4-[[(3-carboxycyclobutyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-chloroanilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[4-[3-[1-[4-[[(3-carboxycyclobutyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-chloroanilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[4-[3-[1-[4-[[(3-carboxycyclobutyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-chloroanilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid is COc1cc(-n2ncc3c(-c4cccc(Nc5nc(C(F)F)nc6cc(CN(C)C7CCC(C(=O)O)CC7)cnc56)c4Cl)cccc32)cc(OC)c1CN(C)C1CC(C(=O)O)C1.

What is the InChIKey of 4-[[4-[3-[1-[4-[[(3-carboxycyclobutyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-chloroanilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid?

The InChIKey is JQHVWISSZKLAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47ClF2N8O6/c1-54(27-13-11-25(12-14-27)44(57)58)22-24-15-35-40(49-20-24)42(53-43(52-35)41(47)48)51-34-9-5-8-31(39(34)46)30-7-6-10-36-32(30)21-50-56(36)29-18-37(61-3)33(38(19-29)62-4)23-55(2)28-16-26(17-28)45(59)60/h5-10,15,18-21,25-28,41H,11-14,16-17,22-23H2,1-4H3,(H,57,58)(H,59,60)(H,51,52,53).

What are the key properties of 4-[[4-[3-[1-[4-[[(3-carboxycyclobutyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-chloroanilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid?

4-[[4-[3-[1-[4-[[(3-carboxycyclobutyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-chloroanilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 869.37 g/mol, XLogP of 8.75, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-[1-[4-[[(3-carboxycyclobutyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-chloroanilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170645167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).