tert-butyl 4-[4-[6-amino-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C27H30FN7O2 — CID 118555305

IUPACtert-butyl 4-[4-[6-amino-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)cc3-c3ccnn3-c3ccc(F)cc3)cn2)CC1
InChIInChI=1S/C27H30FN7O2/c1-27(2,3)37-26(36)33-12-9-20(10-13-33)34-17-18(15-32-34)23-16-30-25(29)14-22(23)24-8-11-31-35(24)21-6-4-19(28)5-7-21/h4-8,11,14-17,20H,9-10,12-13H2,1-3H3,(H2,29,30)
InChIKeySTXUSQHFNVVFIA-UHFFFAOYSA-N
MW503.58 g/mol
LogP5.09
Rot. Bonds4

About tert-butyl 4-[4-[6-amino-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-amino-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 118555305) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-amino-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID118555305
Molecular FormulaC27H30FN7O2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Nametert-butyl 4-[4-[6-amino-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)cc3-c3ccnn3-c3ccc(F)cc3)cn2)CC1
InChIInChI=1S/C27H30FN7O2/c1-27(2,3)37-26(36)33-12-9-20(10-13-33)34-17-18(15-32-34)23-16-30-25(29)14-22(23)24-8-11-31-35(24)21-6-4-19(28)5-7-21/h4-8,11,14-17,20H,9-10,12-13H2,1-3H3,(H2,29,30)
InChIKeySTXUSQHFNVVFIA-UHFFFAOYSA-N
XLogP5.09
TPSA104.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-amino-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-amino-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 118555305) is tert-butyl 4-[4-[6-amino-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-amino-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-amino-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)cc3-c3ccnn3-c3ccc(F)cc3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[6-amino-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is STXUSQHFNVVFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-27(2,3)37-26(36)33-12-9-20(10-13-33)34-17-18(15-32-34)23-16-30-25(29)14-22(23)24-8-11-31-35(24)21-6-4-19(28)5-7-21/h4-8,11,14-17,20H,9-10,12-13H2,1-3H3,(H2,29,30).
What are the key properties of tert-butyl 4-[4-[6-amino-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[6-amino-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 503.58 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-amino-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118555305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).