5-(chloromethyl)-4-(difluoromethyl)pyrimidine;cis-(1S,2R)-2-[(1S)-5-chloro-8-[[4-(difluoromethyl)pyrimidin-5-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid;cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-8-hydroxy-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate

C71H81Cl3F4N8O12 — CID 163946294

About 5-(chloromethyl)-4-(difluoromethyl)pyrimidine;cis-(1S,2R)-2-[(1S)-5-chloro-8-[[4-(difluoromethyl)pyrimidin-5-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid;cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-8-hydroxy-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate

5-(chloromethyl)-4-(difluoromethyl)pyrimidine;cis-(1S,2R)-2-[(1S)-5-chloro-8-[[4-(difluoromethyl)pyrimidin-5-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid;cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-8-hydroxy-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate (PubChem CID 163946294) has the molecular formula C71H81Cl3F4N8O12 and a molecular weight of 1420.82 g/mol. Its IUPAC name is 5-(chloromethyl)-4-(difluoromethyl)pyrimidine;cis-(1S,2R)-2-[(1S)-5-chloro-8-[[4-(difluoromethyl)pyrimidin-5-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid;cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-8-hydroxy-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 5-(chloromethyl)-4-(difluoromethyl)pyrimidine;cis-(1S,2R)-2-[(1S)-5-chloro-8-[[4-(difluoromethyl)pyrimidin-5-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid;cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-8-hydroxy-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate
• PubChem CID: 163946294
• Molecular Formula: C71H81Cl3F4N8O12
• Molecular Weight: 1420.82 g/mol
• Exact Mass: 1418.50
• IUPAC Name: 5-(chloromethyl)-4-(difluoromethyl)pyrimidine;cis-(1S,2R)-2-[(1S)-5-chloro-8-[[4-(difluoromethyl)pyrimidin-5-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid;cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-8-hydroxy-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate
• SMILES: COc1ccc(COC(=O)[C@@]2(C)CCCC[C@H]2C(=O)N2CCc3c(Cl)ccc(O)c3[C@H]2CN2CC3(CC3)CC2=O)c(OC)c1.C[C@]1(C(=O)O)CCCC[C@H]1C(=O)N1CCc2c(Cl)ccc(OCc3cncnc3C(F)F)c2[C@H]1CN1CC2(CC2)CC1=O.FC(F)c1ncncc1CCl
• InChI: InChI=1S/C34H41ClN2O7.C31H35ClF2N4O5.C6H5ClF2N2/c1-33(32(41)44-19-21-7-8-22(42-2)16-28(21)43-3)12-5-4-6-24(33)31(40)37-15-11-23-25(35)9-10-27(38)30(23)26(37)18-36-20-34(13-14-34)17-29(36)39;1-30(29(41)42)8-3-2-4-20(30)28(40)38-11-7-19-21(32)5-6-23(43-15-18-13-35-17-36-26(18)27(33)34)25(19)22(38)14-37-16-31(9-10-31)12-24(37)39;7-1-4-2-10-3-11-5(4)6(8)9/h7-10,16,24,26,38H,4-6,11-15,17-20H2,1-3H3;5-6,13,17,20,22,27H,2-4,7-12,14-16H2,1H3,(H,41,42);2-3,6H,1H2/t24-,26+,33-;20-,22+,30-;/m00./s1
• InChIKey: RVJPFTSRNZUAOV-GVPWNWQESA-N
• XLogP: 12.96
• TPSA: 244.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1420.82
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-4-(difluoromethyl)pyrimidine;cis-(1S,2R)-2-[(1S)-5-chloro-8-[[4-(difluoromethyl)pyrimidin-5-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid;cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-8-hydroxy-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate?

The IUPAC name of 5-(chloromethyl)-4-(difluoromethyl)pyrimidine;cis-(1S,2R)-2-[(1S)-5-chloro-8-[[4-(difluoromethyl)pyrimidin-5-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid;cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-8-hydroxy-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate (CID 163946294) is 5-(chloromethyl)-4-(difluoromethyl)pyrimidine;cis-(1S,2R)-2-[(1S)-5-chloro-8-[[4-(difluoromethyl)pyrimidin-5-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid;cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-8-hydroxy-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate.

What is the SMILES notation for 5-(chloromethyl)-4-(difluoromethyl)pyrimidine;cis-(1S,2R)-2-[(1S)-5-chloro-8-[[4-(difluoromethyl)pyrimidin-5-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid;cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-8-hydroxy-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate?

The canonical SMILES for 5-(chloromethyl)-4-(difluoromethyl)pyrimidine;cis-(1S,2R)-2-[(1S)-5-chloro-8-[[4-(difluoromethyl)pyrimidin-5-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid;cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-8-hydroxy-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate is COc1ccc(COC(=O)[C@@]2(C)CCCC[C@H]2C(=O)N2CCc3c(Cl)ccc(O)c3[C@H]2CN2CC3(CC3)CC2=O)c(OC)c1.C[C@]1(C(=O)O)CCCC[C@H]1C(=O)N1CCc2c(Cl)ccc(OCc3cncnc3C(F)F)c2[C@H]1CN1CC2(CC2)CC1=O.FC(F)c1ncncc1CCl.

What is the InChIKey of 5-(chloromethyl)-4-(difluoromethyl)pyrimidine;cis-(1S,2R)-2-[(1S)-5-chloro-8-[[4-(difluoromethyl)pyrimidin-5-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid;cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-8-hydroxy-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate?

The InChIKey is RVJPFTSRNZUAOV-GVPWNWQESA-N. The full InChI is InChI=1S/C34H41ClN2O7.C31H35ClF2N4O5.C6H5ClF2N2/c1-33(32(41)44-19-21-7-8-22(42-2)16-28(21)43-3)12-5-4-6-24(33)31(40)37-15-11-23-25(35)9-10-27(38)30(23)26(37)18-36-20-34(13-14-34)17-29(36)39;1-30(29(41)42)8-3-2-4-20(30)28(40)38-11-7-19-21(32)5-6-23(43-15-18-13-35-17-36-26(18)27(33)34)25(19)22(38)14-37-16-31(9-10-31)12-24(37)39;7-1-4-2-10-3-11-5(4)6(8)9/h7-10,16,24,26,38H,4-6,11-15,17-20H2,1-3H3;5-6,13,17,20,22,27H,2-4,7-12,14-16H2,1H3,(H,41,42);2-3,6H,1H2/t24-,26+,33-;20-,22+,30-;/m00./s1.

What are the key properties of 5-(chloromethyl)-4-(difluoromethyl)pyrimidine;cis-(1S,2R)-2-[(1S)-5-chloro-8-[[4-(difluoromethyl)pyrimidin-5-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid;cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-8-hydroxy-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate?

5-(chloromethyl)-4-(difluoromethyl)pyrimidine;cis-(1S,2R)-2-[(1S)-5-chloro-8-[[4-(difluoromethyl)pyrimidin-5-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid;cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-8-hydroxy-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate has a molecular weight of 1420.82 g/mol, XLogP of 12.96, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(chloromethyl)-4-(difluoromethyl)pyrimidine;cis-(1S,2R)-2-[(1S)-5-chloro-8-[[4-(difluoromethyl)pyrimidin-5-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid;cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-8-hydroxy-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 163946294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).