tert-butyl (2S)-2-[[[2-[1-[7-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate

C40H48F3N9O6 — CID 138487978

About tert-butyl (2S)-2-[[[2-[1-[7-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[[2-[1-[7-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 138487978) has the molecular formula C40H48F3N9O6 and a molecular weight of 807.88 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[2-[1-[7-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[[2-[1-[7-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 138487978
• Molecular Formula: C40H48F3N9O6
• Molecular Weight: 807.88 g/mol
• Exact Mass: 807.37
• IUPAC Name: tert-butyl (2S)-2-[[[2-[1-[7-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(CN2C(=O)C(C)(C)c3c(N4CCC(c5nc(-c6nnc(C(F)(F)F)o6)ccc5NC[C@@H]5CCCN5C(=O)OC(C)(C)C)CC4)ncnc32)c(OC)c1
• InChI: InChI=1S/C40H48F3N9O6/c1-38(2,3)58-37(54)51-16-8-9-25(51)20-44-27-12-13-28(34-48-49-35(57-34)40(41,42)43)47-31(27)23-14-17-50(18-15-23)32-30-33(46-22-45-32)52(36(53)39(30,4)5)21-24-10-11-26(55-6)19-29(24)56-7/h10-13,19,22-23,25,44H,8-9,14-18,20-21H2,1-7H3/t25-/m0/s1
• InChIKey: HCKVKWLOOILVBR-VWLOTQADSA-N
• XLogP: 6.98
• TPSA: 161.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.88
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[2-[1-[7-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[[2-[1-[7-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate (CID 138487978) is tert-butyl (2S)-2-[[[2-[1-[7-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[[2-[1-[7-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[[2-[1-[7-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate is COc1ccc(CN2C(=O)C(C)(C)c3c(N4CCC(c5nc(-c6nnc(C(F)(F)F)o6)ccc5NC[C@@H]5CCCN5C(=O)OC(C)(C)C)CC4)ncnc32)c(OC)c1.

What is the InChIKey of tert-butyl (2S)-2-[[[2-[1-[7-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is HCKVKWLOOILVBR-VWLOTQADSA-N. The full InChI is InChI=1S/C40H48F3N9O6/c1-38(2,3)58-37(54)51-16-8-9-25(51)20-44-27-12-13-28(34-48-49-35(57-34)40(41,42)43)47-31(27)23-14-17-50(18-15-23)32-30-33(46-22-45-32)52(36(53)39(30,4)5)21-24-10-11-26(55-6)19-29(24)56-7/h10-13,19,22-23,25,44H,8-9,14-18,20-21H2,1-7H3/t25-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[[2-[1-[7-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[[2-[1-[7-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 807.88 g/mol, XLogP of 6.98, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[[2-[1-[7-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138487978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).