tert-butyl 7-[5-chloro-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-4-yl]-4-[(3S)-3-(cyanomethyl)-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C34H40ClF3N8O5S — CID 167251623

About tert-butyl 7-[5-chloro-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-4-yl]-4-[(3S)-3-(cyanomethyl)-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 7-[5-chloro-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-4-yl]-4-[(3S)-3-(cyanomethyl)-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 167251623) has the molecular formula C34H40ClF3N8O5S and a molecular weight of 765.26 g/mol. Its IUPAC name is tert-butyl 7-[5-chloro-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-4-yl]-4-[(3S)-3-(cyanomethyl)-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[5-chloro-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-4-yl]-4-[(3S)-3-(cyanomethyl)-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• PubChem CID: 167251623
• Molecular Formula: C34H40ClF3N8O5S
• Molecular Weight: 765.26 g/mol
• Exact Mass: 764.25
• IUPAC Name: tert-butyl 7-[5-chloro-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-4-yl]-4-[(3S)-3-(cyanomethyl)-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• SMILES: CSc1nc2c(c(N3CCN(C(=O)C(F)(F)F)[C@@H](CC#N)C3)n1)CN(C(=O)OC(C)(C)C)C(c1c(Cl)c(C)cc3c1cnn3C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C34H40ClF3N8O5S/c1-18-13-23-20(15-40-46(23)31(49)51-33(5,6)7)25(26(18)35)24-14-22-21(17-45(24)30(48)50-32(2,3)4)27(42-29(41-22)52-8)43-11-12-44(19(16-43)9-10-39)28(47)34(36,37)38/h13,15,19,24H,9,11-12,14,16-17H2,1-8H3/t19-,24?/m0/s1
• InChIKey: GMKBVZVUEJLHMJ-XGLRFROISA-N
• XLogP: 6.82
• TPSA: 146.78 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.26
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[5-chloro-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-4-yl]-4-[(3S)-3-(cyanomethyl)-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl 7-[5-chloro-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-4-yl]-4-[(3S)-3-(cyanomethyl)-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 167251623) is tert-butyl 7-[5-chloro-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-4-yl]-4-[(3S)-3-(cyanomethyl)-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl 7-[5-chloro-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-4-yl]-4-[(3S)-3-(cyanomethyl)-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl 7-[5-chloro-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-4-yl]-4-[(3S)-3-(cyanomethyl)-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CSc1nc2c(c(N3CCN(C(=O)C(F)(F)F)[C@@H](CC#N)C3)n1)CN(C(=O)OC(C)(C)C)C(c1c(Cl)c(C)cc3c1cnn3C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 7-[5-chloro-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-4-yl]-4-[(3S)-3-(cyanomethyl)-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The InChIKey is GMKBVZVUEJLHMJ-XGLRFROISA-N. The full InChI is InChI=1S/C34H40ClF3N8O5S/c1-18-13-23-20(15-40-46(23)31(49)51-33(5,6)7)25(26(18)35)24-14-22-21(17-45(24)30(48)50-32(2,3)4)27(42-29(41-22)52-8)43-11-12-44(19(16-43)9-10-39)28(47)34(36,37)38/h13,15,19,24H,9,11-12,14,16-17H2,1-8H3/t19-,24?/m0/s1.

What are the key properties of tert-butyl 7-[5-chloro-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-4-yl]-4-[(3S)-3-(cyanomethyl)-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

tert-butyl 7-[5-chloro-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-4-yl]-4-[(3S)-3-(cyanomethyl)-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 765.26 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[5-chloro-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-4-yl]-4-[(3S)-3-(cyanomethyl)-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 167251623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).