tert-butyl 4-[4-(4-fluoropyrazol-1-yl)pyrimidin-2-yl]piperidine-1-carboxylate

C17H22FN5O2 — CID 176759464

IUPACtert-butyl 4-[4-(4-fluoropyrazol-1-yl)pyrimidin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nccc(-n3cc(F)cn3)n2)CC1
InChIInChI=1S/C17H22FN5O2/c1-17(2,3)25-16(24)22-8-5-12(6-9-22)15-19-7-4-14(21-15)23-11-13(18)10-20-23/h4,7,10-12H,5-6,8-9H2,1-3H3
InChIKeyOCUIPELLDBEAMO-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.92
Rot. Bonds2

About tert-butyl 4-[4-(4-fluoropyrazol-1-yl)pyrimidin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(4-fluoropyrazol-1-yl)pyrimidin-2-yl]piperidine-1-carboxylate (PubChem CID 176759464) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-fluoropyrazol-1-yl)pyrimidin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-fluoropyrazol-1-yl)pyrimidin-2-yl]piperidine-1-carboxylate
PubChem CID176759464
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Nametert-butyl 4-[4-(4-fluoropyrazol-1-yl)pyrimidin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nccc(-n3cc(F)cn3)n2)CC1
InChIInChI=1S/C17H22FN5O2/c1-17(2,3)25-16(24)22-8-5-12(6-9-22)15-19-7-4-14(21-15)23-11-13(18)10-20-23/h4,7,10-12H,5-6,8-9H2,1-3H3
InChIKeyOCUIPELLDBEAMO-UHFFFAOYSA-N
XLogP2.92
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylsulfanyl]piperidine-1-carboxylate
CID 175149518
tert-butyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-1-carboxylate
CID 86626634
tert-butyl 4-[4-(methylsulfonyloxymethyl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 58533472
tert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-1-carboxylate
CID 168797881
tert-butyl 4-(1,3-oxazol-2-yl)piperidine-1-carboxylate
CID 131229980
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
1-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid
CID 67976230
tert-butyl 4-[2-(methylamino)pyrimidin-4-yl]piperidine-1-carboxylate
CID 162748495
tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24958508
tert-butyl 4-(2-fluoro-5-methyl-3-pyridinyl)piperidine-1-carboxylate
CID 59505000

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-fluoropyrazol-1-yl)pyrimidin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-fluoropyrazol-1-yl)pyrimidin-2-yl]piperidine-1-carboxylate (CID 176759464) is tert-butyl 4-[4-(4-fluoropyrazol-1-yl)pyrimidin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-fluoropyrazol-1-yl)pyrimidin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-fluoropyrazol-1-yl)pyrimidin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nccc(-n3cc(F)cn3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-(4-fluoropyrazol-1-yl)pyrimidin-2-yl]piperidine-1-carboxylate?
The InChIKey is OCUIPELLDBEAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-17(2,3)25-16(24)22-8-5-12(6-9-22)15-19-7-4-14(21-15)23-11-13(18)10-20-23/h4,7,10-12H,5-6,8-9H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(4-fluoropyrazol-1-yl)pyrimidin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(4-fluoropyrazol-1-yl)pyrimidin-2-yl]piperidine-1-carboxylate has a molecular weight of 347.39 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-fluoropyrazol-1-yl)pyrimidin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 176759464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).