tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate

C36H36FN7O3 — CID 161296600

IUPACtert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Cc3nccc(-c4cn(Cc5ccc(F)cc5)nc4-c4cccnc4)n3)cc2)CC1
InChIInChI=1S/C36H36FN7O3/c1-36(2,3)47-35(46)43-19-17-42(18-20-43)34(45)27-10-6-25(7-11-27)21-32-39-16-14-31(40-32)30-24-44(23-26-8-12-29(37)13-9-26)41-33(30)28-5-4-15-38-22-28/h4-16,22,24H,17-21,23H2,1-3H3
InChIKeyVHBDCJVXPSUDRZ-UHFFFAOYSA-N
MW633.73 g/mol
LogP5.87
Rot. Bonds7

About tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate (PubChem CID 161296600) has the molecular formula C36H36FN7O3 and a molecular weight of 633.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate
PubChem CID161296600
Molecular FormulaC36H36FN7O3
Molecular Weight633.73 g/mol
Exact Mass633.29
IUPAC Nametert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Cc3nccc(-c4cn(Cc5ccc(F)cc5)nc4-c4cccnc4)n3)cc2)CC1
InChIInChI=1S/C36H36FN7O3/c1-36(2,3)47-35(46)43-19-17-42(18-20-43)34(45)27-10-6-25(7-11-27)21-32-39-16-14-31(40-32)30-24-44(23-26-8-12-29(37)13-9-26)41-33(30)28-5-4-15-38-22-28/h4-16,22,24H,17-21,23H2,1-3H3
InChIKeyVHBDCJVXPSUDRZ-UHFFFAOYSA-N
XLogP5.87
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.73
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

7-(Difluoromethyl)-5-(4-methylphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 1094006
2,6-difluoro-N-[3-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44529245
1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide
CID 46231352
N-(4-fluoro-3-(3-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46879461
N-(3-(3-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880140
(4-Methyl-6-phenylpyridazin-3-yl)(4-(pyrimidin-2-yl)piperazin-1-yl)methanone
CID 50938773
N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-5-methyl-2-pyrimidin-2-ylbenzamide
CID 57389723
N-ethyl-N-[(2S)-1-[5-(5-fluoro-2-pyridinyl)tetrazol-2-yl]propan-2-yl]-5-methyl-2-pyrimidin-2-ylbenzamide
CID 72699430
N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carboxamide
CID 72700268
[1-[(4-Fluorophenyl)methyl]indazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 168283659
US9555022, Example 04.33
CID 54772178
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 58072873

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate (CID 161296600) is tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Cc3nccc(-c4cn(Cc5ccc(F)cc5)nc4-c4cccnc4)n3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is VHBDCJVXPSUDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN7O3/c1-36(2,3)47-35(46)43-19-17-42(18-20-43)34(45)27-10-6-25(7-11-27)21-32-39-16-14-31(40-32)30-24-44(23-26-8-12-29(37)13-9-26)41-33(30)28-5-4-15-38-22-28/h4-16,22,24H,17-21,23H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 633.73 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 161296600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).