(3R,5S)-5-tert-butyl-1-[[5-[5-(difluoromethoxy)pyrazolo[1,5-a]pyridin-6-yl]thiophen-2-yl]methyl]piperidine-3-carboxylic acid

C23H27F2N3O3S — CID 178134092

IUPAC(3R,5S)-5-tert-butyl-1-[[5-[5-(difluoromethoxy)pyrazolo[1,5-a]pyridin-6-yl]thiophen-2-yl]methyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)[C@@H]1C[C@@H](C(=O)O)CN(Cc2ccc(-c3cn4nccc4cc3OC(F)F)s2)C1
InChIInChI=1S/C23H27F2N3O3S/c1-23(2,3)15-8-14(21(29)30)10-27(11-15)12-17-4-5-20(32-17)18-13-28-16(6-7-26-28)9-19(18)31-22(24)25/h4-7,9,13-15,22H,8,10-12H2,1-3H3,(H,29,30)/t14-,15-/m1/s1
InChIKeyGLMVYAVQVQOBEK-HUUCEWRRSA-N
MW463.55 g/mol
LogP5.23
Rot. Bonds6

About (3R,5S)-5-tert-butyl-1-[[5-[5-(difluoromethoxy)pyrazolo[1,5-a]pyridin-6-yl]thiophen-2-yl]methyl]piperidine-3-carboxylic acid

(3R,5S)-5-tert-butyl-1-[[5-[5-(difluoromethoxy)pyrazolo[1,5-a]pyridin-6-yl]thiophen-2-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 178134092) has the molecular formula C23H27F2N3O3S and a molecular weight of 463.55 g/mol. Its IUPAC name is (3R,5S)-5-tert-butyl-1-[[5-[5-(difluoromethoxy)pyrazolo[1,5-a]pyridin-6-yl]thiophen-2-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-tert-butyl-1-[[5-[5-(difluoromethoxy)pyrazolo[1,5-a]pyridin-6-yl]thiophen-2-yl]methyl]piperidine-3-carboxylic acid
PubChem CID178134092
Molecular FormulaC23H27F2N3O3S
Molecular Weight463.55 g/mol
Exact Mass463.17
IUPAC Name(3R,5S)-5-tert-butyl-1-[[5-[5-(difluoromethoxy)pyrazolo[1,5-a]pyridin-6-yl]thiophen-2-yl]methyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)[C@@H]1C[C@@H](C(=O)O)CN(Cc2ccc(-c3cn4nccc4cc3OC(F)F)s2)C1
InChIInChI=1S/C23H27F2N3O3S/c1-23(2,3)15-8-14(21(29)30)10-27(11-15)12-17-4-5-20(32-17)18-13-28-16(6-7-26-28)9-19(18)31-22(24)25/h4-7,9,13-15,22H,8,10-12H2,1-3H3,(H,29,30)/t14-,15-/m1/s1
InChIKeyGLMVYAVQVQOBEK-HUUCEWRRSA-N
XLogP5.23
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,5S)-5-tert-butyl-1-[[5-[5-(difluoromethoxy)pyrazolo[1,5-a]pyridin-6-yl]thiophen-2-yl]methyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

4-[1-(2,6-Difluorophenyl)-4-methoxypyrazolo[4,3-c]pyridin-3-yl]thiophene-2-carboxylic acid
CID 141388937
3-(3,5-Difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrazolo[1,5-a]pyridine
CID 156787748
1-(2,5-Dimethylpyrazolo[1,5-a]pyridin-3-yl)-3-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]propan-1-one
CID 160291672
5-[5-(Difluoromethoxy)pyrazolo[1,5-a]pyridin-6-yl]thiophene-2-carbaldehyde
CID 178133976
6-(6-Methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 155836202
6-(2-Methoxyphenyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid
CID 171693311
6-(6-Methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid
CID 171693349
6-(6-Methoxy-3-pyridinyl)-3-[1-methyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid
CID 171693603
5-[7-Ethyl-4-(2-methoxy-4-pyridinyl)-2-thiophen-2-ylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 68801992
methyl 4-(4-methoxy-1-(4-methoxybenzyl)-1H-pyrazolo[4,3-c]pyridin-3-yl)thiophene-2-carboxylate
CID 117988043
4-[4-Methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]thiophene-2-carboxylic acid
CID 141388904
2,2-dimethyl-6-[2-(2-methylpyrazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxy-3H-1-benzothiophene-3-carboxylic acid
CID 142776429

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-tert-butyl-1-[[5-[5-(difluoromethoxy)pyrazolo[1,5-a]pyridin-6-yl]thiophen-2-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-tert-butyl-1-[[5-[5-(difluoromethoxy)pyrazolo[1,5-a]pyridin-6-yl]thiophen-2-yl]methyl]piperidine-3-carboxylic acid (CID 178134092) is (3R,5S)-5-tert-butyl-1-[[5-[5-(difluoromethoxy)pyrazolo[1,5-a]pyridin-6-yl]thiophen-2-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-tert-butyl-1-[[5-[5-(difluoromethoxy)pyrazolo[1,5-a]pyridin-6-yl]thiophen-2-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-tert-butyl-1-[[5-[5-(difluoromethoxy)pyrazolo[1,5-a]pyridin-6-yl]thiophen-2-yl]methyl]piperidine-3-carboxylic acid is CC(C)(C)[C@@H]1C[C@@H](C(=O)O)CN(Cc2ccc(-c3cn4nccc4cc3OC(F)F)s2)C1.
What is the InChIKey of (3R,5S)-5-tert-butyl-1-[[5-[5-(difluoromethoxy)pyrazolo[1,5-a]pyridin-6-yl]thiophen-2-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is GLMVYAVQVQOBEK-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H27F2N3O3S/c1-23(2,3)15-8-14(21(29)30)10-27(11-15)12-17-4-5-20(32-17)18-13-28-16(6-7-26-28)9-19(18)31-22(24)25/h4-7,9,13-15,22H,8,10-12H2,1-3H3,(H,29,30)/t14-,15-/m1/s1.
What are the key properties of (3R,5S)-5-tert-butyl-1-[[5-[5-(difluoromethoxy)pyrazolo[1,5-a]pyridin-6-yl]thiophen-2-yl]methyl]piperidine-3-carboxylic acid?
(3R,5S)-5-tert-butyl-1-[[5-[5-(difluoromethoxy)pyrazolo[1,5-a]pyridin-6-yl]thiophen-2-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 463.55 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-tert-butyl-1-[[5-[5-(difluoromethoxy)pyrazolo[1,5-a]pyridin-6-yl]thiophen-2-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 178134092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).