N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide

C48H50F3N11O4 — CID 166522087

About N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide

N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166522087) has the molecular formula C48H50F3N11O4 and a molecular weight of 902.00 g/mol. Its IUPAC name is N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 166522087
• Molecular Formula: C48H50F3N11O4
• Molecular Weight: 902.00 g/mol
• Exact Mass: 901.40
• IUPAC Name: N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cc4)cc23)ccc1[C@@H](C)NC(=O)c1noc(C2(C(F)(F)F)CC2)n1
• InChI: InChI=1S/C48H50F3N11O4/c1-29-25-33(5-12-37(29)30(2)54-44(64)43-57-45(66-58-43)47(16-17-47)48(49,50)51)41-38-26-39(55-42(38)53-28-52-41)32-3-6-34(7-4-32)61-23-21-59(22-24-61)27-31-13-18-60(19-14-31)35-8-10-36(11-9-35)62-20-15-40(63)56-46(62)65/h3-12,25-26,28,30-31H,13-24,27H2,1-2H3,(H,54,64)(H,52,53,55)(H,56,63,65)/t30-/m1/s1
• InChIKey: OGDQCKCWCCOFPQ-SSEXGKCCSA-N
• XLogP: 7.55
• TPSA: 168.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.00
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide (CID 166522087) is N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cc4)cc23)ccc1[C@@H](C)NC(=O)c1noc(C2(C(F)(F)F)CC2)n1.

What is the InChIKey of N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is OGDQCKCWCCOFPQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C48H50F3N11O4/c1-29-25-33(5-12-37(29)30(2)54-44(64)43-57-45(66-58-43)47(16-17-47)48(49,50)51)41-38-26-39(55-42(38)53-28-52-41)32-3-6-34(7-4-32)61-23-21-59(22-24-61)27-31-13-18-60(19-14-31)35-8-10-36(11-9-35)62-20-15-40(63)56-46(62)65/h3-12,25-26,28,30-31H,13-24,27H2,1-2H3,(H,54,64)(H,52,53,55)(H,56,63,65)/t30-/m1/s1.

What are the key properties of N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide?

N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 902.00 g/mol, XLogP of 7.55, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166522087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).