tert-butyl 4-(3-fluorophenyl)-3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate

C48H44FN5O3 — CID 67996977

IUPACtert-butyl 4-(3-fluorophenyl)-3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(F)c2)C(NC(=O)c2ccc3c(c2)c(-c2ccncc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C48H44FN5O3/c1-47(2,3)57-46(56)53-29-26-40(34-14-13-21-39(49)30-34)42(32-53)51-45(55)35-22-23-43-41(31-35)44(33-24-27-50-28-25-33)52-54(43)48(36-15-7-4-8-16-36,37-17-9-5-10-18-37)38-19-11-6-12-20-38/h4-25,27-28,30-31,40,42H,26,29,32H2,1-3H3,(H,51,55)
InChIKeyMEVVSVSOGVHQHI-UHFFFAOYSA-N
MW757.91 g/mol
LogP9.60
Rot. Bonds8

About tert-butyl 4-(3-fluorophenyl)-3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate

tert-butyl 4-(3-fluorophenyl)-3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 67996977) has the molecular formula C48H44FN5O3 and a molecular weight of 757.91 g/mol. Its IUPAC name is tert-butyl 4-(3-fluorophenyl)-3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-fluorophenyl)-3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate
PubChem CID67996977
Molecular FormulaC48H44FN5O3
Molecular Weight757.91 g/mol
Exact Mass757.34
IUPAC Nametert-butyl 4-(3-fluorophenyl)-3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(F)c2)C(NC(=O)c2ccc3c(c2)c(-c2ccncc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C48H44FN5O3/c1-47(2,3)57-46(56)53-29-26-40(34-14-13-21-39(49)30-34)42(32-53)51-45(55)35-22-23-43-41(31-35)44(33-24-27-50-28-25-33)52-54(43)48(36-15-7-4-8-16-36,37-17-9-5-10-18-37)38-19-11-6-12-20-38/h4-25,27-28,30-31,40,42H,26,29,32H2,1-3H3,(H,51,55)
InChIKeyMEVVSVSOGVHQHI-UHFFFAOYSA-N
XLogP9.60
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.91
LogP ≤ 59.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-fluorophenyl)-3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-fluorophenyl)-3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate (CID 67996977) is tert-butyl 4-(3-fluorophenyl)-3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-fluorophenyl)-3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-fluorophenyl)-3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(F)c2)C(NC(=O)c2ccc3c(c2)c(-c2ccncc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of tert-butyl 4-(3-fluorophenyl)-3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is MEVVSVSOGVHQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44FN5O3/c1-47(2,3)57-46(56)53-29-26-40(34-14-13-21-39(49)30-34)42(32-53)51-45(55)35-22-23-43-41(31-35)44(33-24-27-50-28-25-33)52-54(43)48(36-15-7-4-8-16-36,37-17-9-5-10-18-37)38-19-11-6-12-20-38/h4-25,27-28,30-31,40,42H,26,29,32H2,1-3H3,(H,51,55).
What are the key properties of tert-butyl 4-(3-fluorophenyl)-3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate?
tert-butyl 4-(3-fluorophenyl)-3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 757.91 g/mol, XLogP of 9.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-fluorophenyl)-3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 67996977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).