tert-butyl 4-[3-(4-fluoro-3-pyridinyl)-4-iodo-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate

C21H28FIN4O2 — CID 178145327

IUPACtert-butyl 4-[3-(4-fluoro-3-pyridinyl)-4-iodo-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate
SMILESCc1c(I)c(-c2cnccc2F)nn1C1CCN(C(=O)OC(C)(C)C)C(C)(C)C1
InChIInChI=1S/C21H28FIN4O2/c1-13-17(23)18(15-12-24-9-7-16(15)22)25-27(13)14-8-10-26(21(5,6)11-14)19(28)29-20(2,3)4/h7,9,12,14H,8,10-11H2,1-6H3
InChIKeyXECQWDUSMOXODD-UHFFFAOYSA-N
MW514.38 g/mol
LogP5.35
Rot. Bonds2

About tert-butyl 4-[3-(4-fluoro-3-pyridinyl)-4-iodo-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate

tert-butyl 4-[3-(4-fluoro-3-pyridinyl)-4-iodo-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate (PubChem CID 178145327) has the molecular formula C21H28FIN4O2 and a molecular weight of 514.38 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-fluoro-3-pyridinyl)-4-iodo-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-fluoro-3-pyridinyl)-4-iodo-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate
PubChem CID178145327
Molecular FormulaC21H28FIN4O2
Molecular Weight514.38 g/mol
Exact Mass514.12
IUPAC Nametert-butyl 4-[3-(4-fluoro-3-pyridinyl)-4-iodo-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate
SMILESCc1c(I)c(-c2cnccc2F)nn1C1CCN(C(=O)OC(C)(C)C)C(C)(C)C1
InChIInChI=1S/C21H28FIN4O2/c1-13-17(23)18(15-12-24-9-7-16(15)22)25-27(13)14-8-10-26(21(5,6)11-14)19(28)29-20(2,3)4/h7,9,12,14H,8,10-11H2,1-6H3
InChIKeyXECQWDUSMOXODD-UHFFFAOYSA-N
XLogP5.35
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.38
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylate
CID 178145128
tert-butyl 4-(9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate
CID 178145479
benzyl 2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate
CID 178144882
tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpiperidine-1-carboxylate
CID 166543577
tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167264998
4-[1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzoic acid
CID 130248878
tert-butyl 6-[4-iodo-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164900393
tert-butyl 6-[5-(bromomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164900415
tert-butyl 7-[3-[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]indazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate
CID 178043148
tert-butyl 3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 130247405
tert-butyl 3-(4-amino-7-fluoro-3-iodopyrazolo[4,5-c]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 175458908
tert-butyl 2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-8-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
CID 178145251

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-fluoro-3-pyridinyl)-4-iodo-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-fluoro-3-pyridinyl)-4-iodo-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate (CID 178145327) is tert-butyl 4-[3-(4-fluoro-3-pyridinyl)-4-iodo-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-fluoro-3-pyridinyl)-4-iodo-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-fluoro-3-pyridinyl)-4-iodo-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate is Cc1c(I)c(-c2cnccc2F)nn1C1CCN(C(=O)OC(C)(C)C)C(C)(C)C1.
What is the InChIKey of tert-butyl 4-[3-(4-fluoro-3-pyridinyl)-4-iodo-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate?
The InChIKey is XECQWDUSMOXODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FIN4O2/c1-13-17(23)18(15-12-24-9-7-16(15)22)25-27(13)14-8-10-26(21(5,6)11-14)19(28)29-20(2,3)4/h7,9,12,14H,8,10-11H2,1-6H3.
What are the key properties of tert-butyl 4-[3-(4-fluoro-3-pyridinyl)-4-iodo-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate?
tert-butyl 4-[3-(4-fluoro-3-pyridinyl)-4-iodo-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate has a molecular weight of 514.38 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-fluoro-3-pyridinyl)-4-iodo-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 178145327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).