tert-butyl 2,4-bis[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C42H39F6N11O6 — CID 175581659

IUPACtert-butyl 2,4-bis[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)C(n5cc(Nc6ncc(C(F)(F)F)c(-c7ccc(C(=O)OC)cc7)n6)cn5)C4)c3)ncc2C(F)(F)F)cc1
InChIInChI=1S/C42H39F6N11O6/c1-40(2,3)65-39(62)57-15-14-29(58-21-27(17-51-58)53-37-49-19-30(41(43,44)45)33(55-37)23-6-10-25(11-7-23)35(60)63-4)16-32(57)59-22-28(18-52-59)54-38-50-20-31(42(46,47)48)34(56-38)24-8-12-26(13-9-24)36(61)64-5/h6-13,17-22,29,32H,14-16H2,1-5H3,(H,49,53,55)(H,50,54,56)
InChIKeyQUFCTJXKYKDJOR-UHFFFAOYSA-N
MW907.83 g/mol
LogP8.86
Rot. Bonds10

About tert-butyl 2,4-bis[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 2,4-bis[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 175581659) has the molecular formula C42H39F6N11O6 and a molecular weight of 907.83 g/mol. Its IUPAC name is tert-butyl 2,4-bis[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-bis[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID175581659
Molecular FormulaC42H39F6N11O6
Molecular Weight907.83 g/mol
Exact Mass907.30
IUPAC Nametert-butyl 2,4-bis[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)C(n5cc(Nc6ncc(C(F)(F)F)c(-c7ccc(C(=O)OC)cc7)n6)cn5)C4)c3)ncc2C(F)(F)F)cc1
InChIInChI=1S/C42H39F6N11O6/c1-40(2,3)65-39(62)57-15-14-29(58-21-27(17-51-58)53-37-49-19-30(41(43,44)45)33(55-37)23-6-10-25(11-7-23)35(60)63-4)16-32(57)59-22-28(18-52-59)54-38-50-20-31(42(46,47)48)34(56-38)24-8-12-26(13-9-24)36(61)64-5/h6-13,17-22,29,32H,14-16H2,1-5H3,(H,49,53,55)(H,50,54,56)
InChIKeyQUFCTJXKYKDJOR-UHFFFAOYSA-N
XLogP8.86
TPSA193.40 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.83
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-bis[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2,4-bis[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 175581659) is tert-butyl 2,4-bis[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,4-bis[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2,4-bis[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)C(n5cc(Nc6ncc(C(F)(F)F)c(-c7ccc(C(=O)OC)cc7)n6)cn5)C4)c3)ncc2C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 2,4-bis[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is QUFCTJXKYKDJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39F6N11O6/c1-40(2,3)65-39(62)57-15-14-29(58-21-27(17-51-58)53-37-49-19-30(41(43,44)45)33(55-37)23-6-10-25(11-7-23)35(60)63-4)16-32(57)59-22-28(18-52-59)54-38-50-20-31(42(46,47)48)34(56-38)24-8-12-26(13-9-24)36(61)64-5/h6-13,17-22,29,32H,14-16H2,1-5H3,(H,49,53,55)(H,50,54,56).
What are the key properties of tert-butyl 2,4-bis[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 2,4-bis[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 907.83 g/mol, XLogP of 8.86, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-bis[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175581659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).