5-tert-butyl-N-[[4-[6-[(2S)-3-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C38H44FN11O5 — CID 166116998

IUPAC5-tert-butyl-N-[[4-[6-[(2S)-3-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2ncnn3cc(OC[C@@H](F)CN4CCN(c5ccc(NC6CCC(=O)NC6=O)cn5)CC4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C38H44FN11O5/c1-23-15-24(5-6-25(23)17-41-36(53)34-46-37(55-47-34)38(2,3)4)33-30-16-28(20-50(30)43-22-42-33)54-21-26(39)19-48-11-13-49(14-12-48)31-9-7-27(18-40-31)44-29-8-10-32(51)45-35(29)52/h5-7,9,15-16,18,20,22,26,29,44H,8,10-14,17,19,21H2,1-4H3,(H,41,53)(H,45,51,52)/t26-,29?/m0/s1
InChIKeyMBXFYSPPYLFSAZ-QUWDGAPNSA-N
MW753.84 g/mol
LogP3.47
Rot. Bonds12

About 5-tert-butyl-N-[[4-[6-[(2S)-3-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[4-[6-[(2S)-3-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166116998) has the molecular formula C38H44FN11O5 and a molecular weight of 753.84 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[6-[(2S)-3-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[4-[6-[(2S)-3-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID166116998
Molecular FormulaC38H44FN11O5
Molecular Weight753.84 g/mol
Exact Mass753.35
IUPAC Name5-tert-butyl-N-[[4-[6-[(2S)-3-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2ncnn3cc(OC[C@@H](F)CN4CCN(c5ccc(NC6CCC(=O)NC6=O)cn5)CC4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C38H44FN11O5/c1-23-15-24(5-6-25(23)17-41-36(53)34-46-37(55-47-34)38(2,3)4)33-30-16-28(20-50(30)43-22-42-33)54-21-26(39)19-48-11-13-49(14-12-48)31-9-7-27(18-40-31)44-29-8-10-32(51)45-35(29)52/h5-7,9,15-16,18,20,22,26,29,44H,8,10-14,17,19,21H2,1-4H3,(H,41,53)(H,45,51,52)/t26-,29?/m0/s1
InChIKeyMBXFYSPPYLFSAZ-QUWDGAPNSA-N
XLogP3.47
TPSA185.01 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.84
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-tert-butyl-N-[[4-[6-[(2S)-3-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[4-[6-[(2S)-3-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[4-[6-[(2S)-3-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 166116998) is 5-tert-butyl-N-[[4-[6-[(2S)-3-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[4-[6-[(2S)-3-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[4-[6-[(2S)-3-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2ncnn3cc(OC[C@@H](F)CN4CCN(c5ccc(NC6CCC(=O)NC6=O)cn5)CC4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-N-[[4-[6-[(2S)-3-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is MBXFYSPPYLFSAZ-QUWDGAPNSA-N. The full InChI is InChI=1S/C38H44FN11O5/c1-23-15-24(5-6-25(23)17-41-36(53)34-46-37(55-47-34)38(2,3)4)33-30-16-28(20-50(30)43-22-42-33)54-21-26(39)19-48-11-13-49(14-12-48)31-9-7-27(18-40-31)44-29-8-10-32(51)45-35(29)52/h5-7,9,15-16,18,20,22,26,29,44H,8,10-14,17,19,21H2,1-4H3,(H,41,53)(H,45,51,52)/t26-,29?/m0/s1.
What are the key properties of 5-tert-butyl-N-[[4-[6-[(2S)-3-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[[4-[6-[(2S)-3-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 753.84 g/mol, XLogP of 3.47, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[4-[6-[(2S)-3-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166116998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).