tert-butyl 4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C21H26FN7O3 — CID 71536249

IUPACtert-butyl 4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CC1
InChIInChI=1S/C21H26FN7O3/c1-20(2,3)32-19(31)28-10-6-21(5-8-23,7-11-28)29-13-15(17(24)30)18(27-29)26-14-4-9-25-16(22)12-14/h4,9,12-13H,5-7,10-11H2,1-3H3,(H2,24,30)(H,25,26,27)
InChIKeyUQNDEKWHALOHNS-UHFFFAOYSA-N
MW443.48 g/mol
LogP2.90
Rot. Bonds5

About tert-butyl 4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl 4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 71536249) has the molecular formula C21H26FN7O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID71536249
Molecular FormulaC21H26FN7O3
Molecular Weight443.48 g/mol
Exact Mass443.21
IUPAC Nametert-butyl 4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CC1
InChIInChI=1S/C21H26FN7O3/c1-20(2,3)32-19(31)28-10-6-21(5-8-23,7-11-28)29-13-15(17(24)30)18(27-29)26-14-4-9-25-16(22)12-14/h4,9,12-13H,5-7,10-11H2,1-3H3,(H2,24,30)(H,25,26,27)
InChIKeyUQNDEKWHALOHNS-UHFFFAOYSA-N
XLogP2.90
TPSA139.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 71536249) is tert-butyl 4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is UQNDEKWHALOHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7O3/c1-20(2,3)32-19(31)28-10-6-21(5-8-23,7-11-28)29-13-15(17(24)30)18(27-29)26-14-4-9-25-16(22)12-14/h4,9,12-13H,5-7,10-11H2,1-3H3,(H2,24,30)(H,25,26,27).
What are the key properties of tert-butyl 4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 443.48 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 71536249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).