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

C21H21F5N4O3 — CID 118483319

IUPACmethyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCOC(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4cc(F)cc(F)c4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C21H21F5N4O3/c1-33-20(32)30-7-4-16-14(10-30)18(28-27-16)19(31)29-5-2-11(3-6-29)13-8-12(22)9-15(23)17(13)21(24,25)26/h8-9,11H,2-7,10H2,1H3,(H,27,28)
InChIKeyLSPYBHFCMUSKOR-UHFFFAOYSA-N
MW472.41 g/mol
LogP3.85
Rot. Bonds2

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

methyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 118483319) has the molecular formula C21H21F5N4O3 and a molecular weight of 472.41 g/mol. Its IUPAC name is methyl 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 Namemethyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID118483319
Molecular FormulaC21H21F5N4O3
Molecular Weight472.41 g/mol
Exact Mass472.15
IUPAC Namemethyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCOC(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4cc(F)cc(F)c4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C21H21F5N4O3/c1-33-20(32)30-7-4-16-14(10-30)18(28-27-16)19(31)29-5-2-11(3-6-29)13-8-12(22)9-15(23)17(13)21(24,25)26/h8-9,11H,2-7,10H2,1H3,(H,27,28)
InChIKeyLSPYBHFCMUSKOR-UHFFFAOYSA-N
XLogP3.85
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tinlarebant
CID 92044505
[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone
CID 118483372
[4-[3,4-Difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
CID 118483410
3-[4-[3,4-Difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carbonitrile
CID 118483425
1-[3-[4-[3,5-Bis(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]ethanone
CID 118483501
1-[3-[4-[3-Fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]ethanone
CID 118483546
[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 72195779
(6-fluoro-1H-indazol-3-yl)(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 118872305
1H-indazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 118872342
(5-fluoro-1H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 118872370
3-[4-(2-Chloro-3-fluorophenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carbonitrile
CID 118483414
5-ethyl-N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrazole-3-carboxamide
CID 24790080

Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 118483319) is methyl 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 methyl 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 methyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is COC(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4cc(F)cc(F)c4C(F)(F)F)CC3)c2C1.
What is the InChIKey of methyl 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 LSPYBHFCMUSKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N4O3/c1-33-20(32)30-7-4-16-14(10-30)18(28-27-16)19(31)29-5-2-11(3-6-29)13-8-12(22)9-15(23)17(13)21(24,25)26/h8-9,11H,2-7,10H2,1H3,(H,27,28).
What are the key properties of methyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
methyl 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 472.41 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 118483319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).