tert-butyl 4-[1-[3-bromo-2-[4-(1,4-dimethylpyrazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate

C28H39BrF3N7O2 — CID 171506188

IUPACtert-butyl 4-[1-[3-bromo-2-[4-(1,4-dimethylpyrazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate
SMILESCc1cnn(C)c1C1CCN(c2nc(C(F)(F)F)cc(N3CC(N4CCN(C(=O)OC(C)(C)C)CC4)C3)c2Br)CC1
InChIInChI=1S/C28H39BrF3N7O2/c1-18-15-33-35(5)24(18)19-6-8-37(9-7-19)25-23(29)21(14-22(34-25)28(30,31)32)39-16-20(17-39)36-10-12-38(13-11-36)26(40)41-27(2,3)4/h14-15,19-20H,6-13,16-17H2,1-5H3
InChIKeyCYXDYRFEVFGCDV-UHFFFAOYSA-N
MW642.57 g/mol
LogP5.03
Rot. Bonds4

About tert-butyl 4-[1-[3-bromo-2-[4-(1,4-dimethylpyrazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[3-bromo-2-[4-(1,4-dimethylpyrazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate (PubChem CID 171506188) has the molecular formula C28H39BrF3N7O2 and a molecular weight of 642.57 g/mol. Its IUPAC name is tert-butyl 4-[1-[3-bromo-2-[4-(1,4-dimethylpyrazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[3-bromo-2-[4-(1,4-dimethylpyrazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate
PubChem CID171506188
Molecular FormulaC28H39BrF3N7O2
Molecular Weight642.57 g/mol
Exact Mass641.23
IUPAC Nametert-butyl 4-[1-[3-bromo-2-[4-(1,4-dimethylpyrazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate
SMILESCc1cnn(C)c1C1CCN(c2nc(C(F)(F)F)cc(N3CC(N4CCN(C(=O)OC(C)(C)C)CC4)C3)c2Br)CC1
InChIInChI=1S/C28H39BrF3N7O2/c1-18-15-33-35(5)24(18)19-6-8-37(9-7-19)25-23(29)21(14-22(34-25)28(30,31)32)39-16-20(17-39)36-10-12-38(13-11-36)26(40)41-27(2,3)4/h14-15,19-20H,6-13,16-17H2,1-5H3
InChIKeyCYXDYRFEVFGCDV-UHFFFAOYSA-N
XLogP5.03
TPSA69.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.57
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[1-[3-bromo-2-[4-(1,4-dimethylpyrazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[1-[3-chloro-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate
CID 171506055
tert-butyl 4-[1-[3-bromo-6-fluoro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate
CID 171506135
tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate
CID 46280574
tert-butyl 4-[(2R,3R)-1-[2-(difluoromethyl)-6-[4-[1-(2-methoxyethyl)-4-methylpyrazol-5-yl]piperidin-1-yl]pyrimidin-4-yl]-2-methylazetidin-3-yl]piperazine-1-carboxylate
CID 171506458
tert-butyl 4-[1-(6-oxo-1H-pyridazin-4-yl)azetidin-3-yl]piperazine-1-carboxylate
CID 177364100
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 176508616
tert-butyl 4-[(2R,3R)-1-[3-cyano-2-(difluoromethyl)-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-4-pyridinyl]-2-methylazetidin-3-yl]piperazine-1-carboxylate
CID 171506080
tert-butyl (3S)-3-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 166110445
tert-butyl 4-[4-[(1-cyclopentylpyrrolidin-3-yl)methylcarbamoyl]-1-methylpyrazol-5-yl]piperidine-1-carboxylate
CID 46280589
tert-butyl 4-[1-(4-amino-5-ethoxy-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 163939977
tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
CID 166485451

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[3-bromo-2-[4-(1,4-dimethylpyrazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[3-bromo-2-[4-(1,4-dimethylpyrazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate (CID 171506188) is tert-butyl 4-[1-[3-bromo-2-[4-(1,4-dimethylpyrazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[3-bromo-2-[4-(1,4-dimethylpyrazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[3-bromo-2-[4-(1,4-dimethylpyrazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate is Cc1cnn(C)c1C1CCN(c2nc(C(F)(F)F)cc(N3CC(N4CCN(C(=O)OC(C)(C)C)CC4)C3)c2Br)CC1.
What is the InChIKey of tert-butyl 4-[1-[3-bromo-2-[4-(1,4-dimethylpyrazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate?
The InChIKey is CYXDYRFEVFGCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39BrF3N7O2/c1-18-15-33-35(5)24(18)19-6-8-37(9-7-19)25-23(29)21(14-22(34-25)28(30,31)32)39-16-20(17-39)36-10-12-38(13-11-36)26(40)41-27(2,3)4/h14-15,19-20H,6-13,16-17H2,1-5H3.
What are the key properties of tert-butyl 4-[1-[3-bromo-2-[4-(1,4-dimethylpyrazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-[3-bromo-2-[4-(1,4-dimethylpyrazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate has a molecular weight of 642.57 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[3-bromo-2-[4-(1,4-dimethylpyrazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 171506188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).