4-[[4-[3-[1-[4-[[(4-carboxycyclohexyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid

C53H62F2N8O8 — CID 170645155

About 4-[[4-[3-[1-[4-[[(4-carboxycyclohexyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid

4-[[4-[3-[1-[4-[[(4-carboxycyclohexyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 170645155) has the molecular formula C53H62F2N8O8 and a molecular weight of 977.12 g/mol. Its IUPAC name is 4-[[4-[3-[1-[4-[[(4-carboxycyclohexyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[3-[1-[4-[[(4-carboxycyclohexyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid
• PubChem CID: 170645155
• Molecular Formula: C53H62F2N8O8
• Molecular Weight: 977.12 g/mol
• Exact Mass: 976.47
• IUPAC Name: 4-[[4-[3-[1-[4-[[(4-carboxycyclohexyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(-n2ncc3c(-c4cccc(N(C(=O)OC(C)(C)C)c5nc(C(F)F)nc6cc(CN(C)C7CCC(C(=O)O)CC7)cnc56)c4C)cccc32)cc(OC)c1CN(C)C1CCC(C(=O)O)CC1
• InChI: InChI=1S/C53H62F2N8O8/c1-30-37(38-12-10-14-43-39(38)27-57-63(43)36-24-44(69-7)40(45(25-36)70-8)29-61(6)35-21-17-33(18-22-35)51(66)67)11-9-13-42(30)62(52(68)71-53(2,3)4)49-46-41(58-48(59-49)47(54)55)23-31(26-56-46)28-60(5)34-19-15-32(16-20-34)50(64)65/h9-14,23-27,32-35,47H,15-22,28-29H2,1-8H3,(H,64,65)(H,66,67)
• InChIKey: SSBOONDJHLTCRD-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 185.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.12
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[3-[1-[4-[[(4-carboxycyclohexyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid (CID 170645155) is 4-[[4-[3-[1-[4-[[(4-carboxycyclohexyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-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-[[(4-carboxycyclohexyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[4-[3-[1-[4-[[(4-carboxycyclohexyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid is COc1cc(-n2ncc3c(-c4cccc(N(C(=O)OC(C)(C)C)c5nc(C(F)F)nc6cc(CN(C)C7CCC(C(=O)O)CC7)cnc56)c4C)cccc32)cc(OC)c1CN(C)C1CCC(C(=O)O)CC1.

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

The InChIKey is SSBOONDJHLTCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62F2N8O8/c1-30-37(38-12-10-14-43-39(38)27-57-63(43)36-24-44(69-7)40(45(25-36)70-8)29-61(6)35-21-17-33(18-22-35)51(66)67)11-9-13-42(30)62(52(68)71-53(2,3)4)49-46-41(58-48(59-49)47(54)55)23-31(26-56-46)28-60(5)34-19-15-32(16-20-34)50(64)65/h9-14,23-27,32-35,47H,15-22,28-29H2,1-8H3,(H,64,65)(H,66,67).

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

4-[[4-[3-[1-[4-[[(4-carboxycyclohexyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 977.12 g/mol, XLogP of 10.52, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-[1-[4-[[(4-carboxycyclohexyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170645155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).