N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxamide

C45H49F3N12O4 — CID 166821032

About N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxamide

N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166821032) has the molecular formula C45H49F3N12O4 and a molecular weight of 878.96 g/mol. Its IUPAC name is N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 166821032
• Molecular Formula: C45H49F3N12O4
• Molecular Weight: 878.96 g/mol
• Exact Mass: 878.40
• IUPAC Name: N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxamide
• SMILES: Cc1cc(-c2ncnc3[nH]c(-c4ccc(NCCNCC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)cn4)cc23)ccc1[C@@H](C)NC(=O)c1noc(C(C)(C)C(F)(F)F)n1
• InChI: InChI=1S/C45H49F3N12O4/c1-26-21-29(5-11-33(26)27(2)54-41(62)40-57-42(64-58-40)44(3,4)45(46,47)48)38-34-22-36(55-39(34)53-25-52-38)35-12-6-30(24-51-35)50-17-16-49-23-28-13-18-59(19-14-28)31-7-9-32(10-8-31)60-20-15-37(61)56-43(60)63/h5-12,21-22,24-25,27-28,49-50H,13-20,23H2,1-4H3,(H,54,62)(H,52,53,55)(H,56,61,63)/t27-/m1/s1
• InChIKey: HUIATIGRNYFDEX-HHHXNRCGSA-N
• XLogP: 7.07
• TPSA: 199.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.96
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxamide (CID 166821032) is N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2ncnc3[nH]c(-c4ccc(NCCNCC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)cn4)cc23)ccc1[C@@H](C)NC(=O)c1noc(C(C)(C)C(F)(F)F)n1.

What is the InChIKey of N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is HUIATIGRNYFDEX-HHHXNRCGSA-N. The full InChI is InChI=1S/C45H49F3N12O4/c1-26-21-29(5-11-33(26)27(2)54-41(62)40-57-42(64-58-40)44(3,4)45(46,47)48)38-34-22-36(55-39(34)53-25-52-38)35-12-6-30(24-51-35)50-17-16-49-23-28-13-18-59(19-14-28)31-7-9-32(10-8-31)60-20-15-37(61)56-43(60)63/h5-12,21-22,24-25,27-28,49-50H,13-20,23H2,1-4H3,(H,54,62)(H,52,53,55)(H,56,61,63)/t27-/m1/s1.

What are the key properties of N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxamide?

N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 878.96 g/mol, XLogP of 7.07, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166821032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).