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

C43H45ClF2N8O5 — CID 170645160

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

4-[[4-[2-chloro-3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 170645160) has the molecular formula C43H45ClF2N8O5 and a molecular weight of 827.33 g/mol. Its IUPAC name is 4-[[4-[2-chloro-3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-chloro-3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid
• PubChem CID: 170645160
• Molecular Formula: C43H45ClF2N8O5
• Molecular Weight: 827.33 g/mol
• Exact Mass: 826.32
• IUPAC Name: 4-[[4-[2-chloro-3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]anilino]-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)c1CN1CC[C@@H](O)C1
• InChI: InChI=1S/C43H45ClF2N8O5/c1-52(26-12-10-25(11-13-26)43(56)57)21-24-16-34-39(47-19-24)41(51-42(50-34)40(45)46)49-33-8-4-7-30(38(33)44)29-6-5-9-35-31(29)20-48-54(35)27-17-36(58-2)32(37(18-27)59-3)23-53-15-14-28(55)22-53/h4-9,16-20,25-26,28,40,55H,10-15,21-23H2,1-3H3,(H,56,57)(H,49,50,51)/t25?,26?,28-/m1/s1
• InChIKey: OQBDSEWFHMKKNI-XKHVUIRMSA-N
• XLogP: 8.02
• TPSA: 150.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.33
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[2-chloro-3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid (CID 170645160) is 4-[[4-[2-chloro-3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[[4-[2-chloro-3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]anilino]-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)c1CN1CC[C@@H](O)C1.

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

The InChIKey is OQBDSEWFHMKKNI-XKHVUIRMSA-N. The full InChI is InChI=1S/C43H45ClF2N8O5/c1-52(26-12-10-25(11-13-26)43(56)57)21-24-16-34-39(47-19-24)41(51-42(50-34)40(45)46)49-33-8-4-7-30(38(33)44)29-6-5-9-35-31(29)20-48-54(35)27-17-36(58-2)32(37(18-27)59-3)23-53-15-14-28(55)22-53/h4-9,16-20,25-26,28,40,55H,10-15,21-23H2,1-3H3,(H,56,57)(H,49,50,51)/t25?,26?,28-/m1/s1.

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

4-[[4-[2-chloro-3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 827.33 g/mol, XLogP of 8.02, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-chloro-3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170645160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).