tert-butyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C24H27F5N4O3 — CID 118483424

IUPACtert-butyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4cc(F)cc(F)c4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C24H27F5N4O3/c1-23(2,3)36-22(35)33-9-6-18-16(12-33)20(31-30-18)21(34)32-7-4-13(5-8-32)15-10-14(25)11-17(26)19(15)24(27,28)29/h10-11,13H,4-9,12H2,1-3H3,(H,30,31)
InChIKeyLAUSZGHXNAAOLR-UHFFFAOYSA-N
MW514.50 g/mol
LogP5.02
Rot. Bonds2

About tert-butyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 118483424) has the molecular formula C24H27F5N4O3 and a molecular weight of 514.50 g/mol. Its IUPAC name is tert-butyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID118483424
Molecular FormulaC24H27F5N4O3
Molecular Weight514.50 g/mol
Exact Mass514.20
IUPAC Nametert-butyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4cc(F)cc(F)c4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C24H27F5N4O3/c1-23(2,3)36-22(35)33-9-6-18-16(12-33)20(31-30-18)21(34)32-7-4-13(5-8-32)15-10-14(25)11-17(26)19(15)24(27,28)29/h10-11,13H,4-9,12H2,1-3H3,(H,30,31)
InChIKeyLAUSZGHXNAAOLR-UHFFFAOYSA-N
XLogP5.02
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.50
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]azepane-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 166919520
3-[4-[3-tert-butyl-4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 159351563
tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;carbon dioxide;4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidine;bis([4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone);dihydrochloride
CID 158155417
tert-butyl 3-(3-ethylazetidine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 166236396
1-[3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone
CID 166919512
1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone;[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone
CID 167574235
[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone
CID 118483340
tert-butyl 3-(cyclopropylamino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 83866831
tert-butyl 3-(4-acetylpiperazine-1-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 84576063
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
CID 118483498
5-O-tert-butyl 3-O-(chloromethyl) 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 165439276
tert-butyl 3-(diethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 82585307

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 118483424) is tert-butyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4cc(F)cc(F)c4C(F)(F)F)CC3)c2C1.
What is the InChIKey of tert-butyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is LAUSZGHXNAAOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F5N4O3/c1-23(2,3)36-22(35)33-9-6-18-16(12-33)20(31-30-18)21(34)32-7-4-13(5-8-32)15-10-14(25)11-17(26)19(15)24(27,28)29/h10-11,13H,4-9,12H2,1-3H3,(H,30,31).
What are the key properties of tert-butyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 514.50 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 118483424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).