3-tert-butyl-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]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

C48H54FN11O4 — CID 166521841

IUPAC3-tert-butyl-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]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cc4)cc23)c(F)cc1[C@@H](C)NC(=O)c1nc(C(C)(C)C)no1
InChIInChI=1S/C48H54FN11O4/c1-29-24-37(39(49)25-36(29)30(2)52-44(62)45-55-46(56-64-45)48(3,4)5)42-38-26-40(53-43(38)51-28-50-42)32-6-8-33(9-7-32)59-22-20-57(21-23-59)27-31-14-17-58(18-15-31)34-10-12-35(13-11-34)60-19-16-41(61)54-47(60)63/h6-13,24-26,28,30-31H,14-23,27H2,1-5H3,(H,52,62)(H,50,51,53)(H,54,61,63)/t30-/m1/s1
InChIKeyVLMTUOLBHATZCB-SSEXGKCCSA-N
MW868.03 g/mol
LogP7.40
Rot. Bonds10

About 3-tert-butyl-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]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-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]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 166521841) has the molecular formula C48H54FN11O4 and a molecular weight of 868.03 g/mol. Its IUPAC name is 3-tert-butyl-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]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-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]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID166521841
Molecular FormulaC48H54FN11O4
Molecular Weight868.03 g/mol
Exact Mass867.43
IUPAC Name3-tert-butyl-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]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cc4)cc23)c(F)cc1[C@@H](C)NC(=O)c1nc(C(C)(C)C)no1
InChIInChI=1S/C48H54FN11O4/c1-29-24-37(39(49)25-36(29)30(2)52-44(62)45-55-46(56-64-45)48(3,4)5)42-38-26-40(53-43(38)51-28-50-42)32-6-8-33(9-7-32)59-22-20-57(21-23-59)27-31-14-17-58(18-15-31)34-10-12-35(13-11-34)60-19-16-41(61)54-47(60)63/h6-13,24-26,28,30-31H,14-23,27H2,1-5H3,(H,52,62)(H,50,51,53)(H,54,61,63)/t30-/m1/s1
InChIKeyVLMTUOLBHATZCB-SSEXGKCCSA-N
XLogP7.40
TPSA168.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.03
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

Analyze 3-tert-butyl-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]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-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]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-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]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 166521841) is 3-tert-butyl-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]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-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]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-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]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cc4)cc23)c(F)cc1[C@@H](C)NC(=O)c1nc(C(C)(C)C)no1.
What is the InChIKey of 3-tert-butyl-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]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is VLMTUOLBHATZCB-SSEXGKCCSA-N. The full InChI is InChI=1S/C48H54FN11O4/c1-29-24-37(39(49)25-36(29)30(2)52-44(62)45-55-46(56-64-45)48(3,4)5)42-38-26-40(53-43(38)51-28-50-42)32-6-8-33(9-7-32)59-22-20-57(21-23-59)27-31-14-17-58(18-15-31)34-10-12-35(13-11-34)60-19-16-41(61)54-47(60)63/h6-13,24-26,28,30-31H,14-23,27H2,1-5H3,(H,52,62)(H,50,51,53)(H,54,61,63)/t30-/m1/s1.
What are the key properties of 3-tert-butyl-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]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-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]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 868.03 g/mol, XLogP of 7.40, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-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]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 166521841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).