1-tert-butyl-N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide

C43H51N11O3 — CID 166117393

IUPAC1-tert-butyl-N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cc(-c2ncnn3cc(CCCCN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)CC4)cc23)ccc1CNC(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C43H51N11O3/c1-28-20-32(9-10-33(28)23-44-41(56)34-24-46-54(26-34)43(2,3)4)39-37-21-29(25-53(37)47-27-45-39)8-6-7-16-51-17-13-30(14-18-51)31-11-12-35-36(22-31)50(5)49-40(35)52-19-15-38(55)48-42(52)57/h9-12,20-22,24-27,30H,6-8,13-19,23H2,1-5H3,(H,44,56)(H,48,55,57)
InChIKeyBEKRRRMQIMVTNK-UHFFFAOYSA-N
MW769.96 g/mol
LogP6.12
Rot. Bonds11

About 1-tert-butyl-N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide

1-tert-butyl-N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide (PubChem CID 166117393) has the molecular formula C43H51N11O3 and a molecular weight of 769.96 g/mol. Its IUPAC name is 1-tert-butyl-N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide
PubChem CID166117393
Molecular FormulaC43H51N11O3
Molecular Weight769.96 g/mol
Exact Mass769.42
IUPAC Name1-tert-butyl-N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cc(-c2ncnn3cc(CCCCN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)CC4)cc23)ccc1CNC(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C43H51N11O3/c1-28-20-32(9-10-33(28)23-44-41(56)34-24-46-54(26-34)43(2,3)4)39-37-21-29(25-53(37)47-27-45-39)8-6-7-16-51-17-13-30(14-18-51)31-11-12-35-36(22-31)50(5)49-40(35)52-19-15-38(55)48-42(52)57/h9-12,20-22,24-27,30H,6-8,13-19,23H2,1-5H3,(H,44,56)(H,48,55,57)
InChIKeyBEKRRRMQIMVTNK-UHFFFAOYSA-N
XLogP6.12
TPSA147.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.96
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide (CID 166117393) is 1-tert-butyl-N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide is Cc1cc(-c2ncnn3cc(CCCCN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)CC4)cc23)ccc1CNC(=O)c1cnn(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is BEKRRRMQIMVTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N11O3/c1-28-20-32(9-10-33(28)23-44-41(56)34-24-46-54(26-34)43(2,3)4)39-37-21-29(25-53(37)47-27-45-39)8-6-7-16-51-17-13-30(14-18-51)31-11-12-35-36(22-31)50(5)49-40(35)52-19-15-38(55)48-42(52)57/h9-12,20-22,24-27,30H,6-8,13-19,23H2,1-5H3,(H,44,56)(H,48,55,57).
What are the key properties of 1-tert-butyl-N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide?
1-tert-butyl-N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 769.96 g/mol, XLogP of 6.12, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 166117393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).