tert-butyl N-[(3R,5R)-1-[3-[[1-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate

C45H55F4N11O6 — CID 172586961

IUPACtert-butyl N-[(3R,5R)-1-[3-[[1-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](F)CN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(C(=O)N6CCC(CNc7ccc(C8CCC(=O)NC8=O)cc7)CC6)CC5)nc4C(F)(F)F)c3n2)C1
InChIInChI=1S/C45H55F4N11O6/c1-44(2,3)66-43(65)52-31-20-29(46)23-58(24-31)36-16-19-59-39(54-36)34(22-51-59)41(63)53-35-25-60(56-38(35)45(47,48)49)32-10-6-28(7-11-32)42(64)57-17-14-26(15-18-57)21-50-30-8-4-27(5-9-30)33-12-13-37(61)55-40(33)62/h4-5,8-9,16,19,22,25-26,28-29,31-33,50H,6-7,10-15,17-18,20-21,23-24H2,1-3H3,(H,52,65)(H,53,63)(H,55,61,62)/t28?,29-,31-,32?,33?/m1/s1
InChIKeyQXERWHSJJAZGTK-HCHQLZMWSA-N
MW922.00 g/mol
LogP6.24
Rot. Bonds10

About tert-butyl N-[(3R,5R)-1-[3-[[1-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate

tert-butyl N-[(3R,5R)-1-[3-[[1-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate (PubChem CID 172586961) has the molecular formula C45H55F4N11O6 and a molecular weight of 922.00 g/mol. Its IUPAC name is tert-butyl N-[(3R,5R)-1-[3-[[1-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5R)-1-[3-[[1-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate
PubChem CID172586961
Molecular FormulaC45H55F4N11O6
Molecular Weight922.00 g/mol
Exact Mass921.43
IUPAC Nametert-butyl N-[(3R,5R)-1-[3-[[1-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](F)CN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(C(=O)N6CCC(CNc7ccc(C8CCC(=O)NC8=O)cc7)CC6)CC5)nc4C(F)(F)F)c3n2)C1
InChIInChI=1S/C45H55F4N11O6/c1-44(2,3)66-43(65)52-31-20-29(46)23-58(24-31)36-16-19-59-39(54-36)34(22-51-59)41(63)53-35-25-60(56-38(35)45(47,48)49)32-10-6-28(7-11-32)42(64)57-17-14-26(15-18-57)21-50-30-8-4-27(5-9-30)33-12-13-37(61)55-40(33)62/h4-5,8-9,16,19,22,25-26,28-29,31-33,50H,6-7,10-15,17-18,20-21,23-24H2,1-3H3,(H,52,65)(H,53,63)(H,55,61,62)/t28?,29-,31-,32?,33?/m1/s1
InChIKeyQXERWHSJJAZGTK-HCHQLZMWSA-N
XLogP6.24
TPSA197.19 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.00
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R,5R)-1-[3-[[1-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5R)-1-[3-[[1-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5R)-1-[3-[[1-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate (CID 172586961) is tert-butyl N-[(3R,5R)-1-[3-[[1-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5R)-1-[3-[[1-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5R)-1-[3-[[1-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C[C@@H](F)CN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(C(=O)N6CCC(CNc7ccc(C8CCC(=O)NC8=O)cc7)CC6)CC5)nc4C(F)(F)F)c3n2)C1.
What is the InChIKey of tert-butyl N-[(3R,5R)-1-[3-[[1-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate?
The InChIKey is QXERWHSJJAZGTK-HCHQLZMWSA-N. The full InChI is InChI=1S/C45H55F4N11O6/c1-44(2,3)66-43(65)52-31-20-29(46)23-58(24-31)36-16-19-59-39(54-36)34(22-51-59)41(63)53-35-25-60(56-38(35)45(47,48)49)32-10-6-28(7-11-32)42(64)57-17-14-26(15-18-57)21-50-30-8-4-27(5-9-30)33-12-13-37(61)55-40(33)62/h4-5,8-9,16,19,22,25-26,28-29,31-33,50H,6-7,10-15,17-18,20-21,23-24H2,1-3H3,(H,52,65)(H,53,63)(H,55,61,62)/t28?,29-,31-,32?,33?/m1/s1.
What are the key properties of tert-butyl N-[(3R,5R)-1-[3-[[1-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate?
tert-butyl N-[(3R,5R)-1-[3-[[1-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate has a molecular weight of 922.00 g/mol, XLogP of 6.24, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5R)-1-[3-[[1-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate is sourced from PubChem (CID 172586961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).