tert-butyl 4-[3-chloro-4-[[2-[6-(4-ethoxycarbonyl-5-fluoropyrazol-1-yl)-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate

C32H34ClFN4O5S — CID 130208534

IUPACtert-butyl 4-[3-chloro-4-[[2-[6-(4-ethoxycarbonyl-5-fluoropyrazol-1-yl)-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3sccc3COc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3Cl)n2)c1F
InChIInChI=1S/C32H34ClFN4O5S/c1-5-41-30(39)23-18-35-38(29(23)34)27-8-6-7-25(36-27)28-22(13-16-44-28)19-42-26-10-9-21(17-24(26)33)20-11-14-37(15-12-20)31(40)43-32(2,3)4/h6-10,13,16-18,20H,5,11-12,14-15,19H2,1-4H3
InChIKeyLXMGLPUOARBWCA-UHFFFAOYSA-N
MW641.17 g/mol
LogP7.66
Rot. Bonds8

About tert-butyl 4-[3-chloro-4-[[2-[6-(4-ethoxycarbonyl-5-fluoropyrazol-1-yl)-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate

tert-butyl 4-[3-chloro-4-[[2-[6-(4-ethoxycarbonyl-5-fluoropyrazol-1-yl)-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate (PubChem CID 130208534) has the molecular formula C32H34ClFN4O5S and a molecular weight of 641.17 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-4-[[2-[6-(4-ethoxycarbonyl-5-fluoropyrazol-1-yl)-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-chloro-4-[[2-[6-(4-ethoxycarbonyl-5-fluoropyrazol-1-yl)-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate
PubChem CID130208534
Molecular FormulaC32H34ClFN4O5S
Molecular Weight641.17 g/mol
Exact Mass640.19
IUPAC Nametert-butyl 4-[3-chloro-4-[[2-[6-(4-ethoxycarbonyl-5-fluoropyrazol-1-yl)-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3sccc3COc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3Cl)n2)c1F
InChIInChI=1S/C32H34ClFN4O5S/c1-5-41-30(39)23-18-35-38(29(23)34)27-8-6-7-25(36-27)28-22(13-16-44-28)19-42-26-10-9-21(17-24(26)33)20-11-14-37(15-12-20)31(40)43-32(2,3)4/h6-10,13,16-18,20H,5,11-12,14-15,19H2,1-4H3
InChIKeyLXMGLPUOARBWCA-UHFFFAOYSA-N
XLogP7.66
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.17
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[3-chloro-4-[[2-[6-(4-ethoxycarbonyl-5-fluoropyrazol-1-yl)-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[6-[3-[(2-chloro-4-piperidin-4-ylphenoxy)methyl]thiophen-2-yl]-2-pyridinyl]-5-fluoropyrazole-4-carboxylate
CID 130208546
tert-butyl 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate
CID 130203255
1-[6-[3-[[2-chloro-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118628462
1-[6-[3-[[4-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 130203243
5-fluoro-1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 130438937
1-[6-[3-[[4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118628423
tert-butyl 4-[4-[[2-[3-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]-4,5-dimethylthiophen-3-yl]methoxy]-3-methylphenyl]piperidine-1-carboxylate
CID 130208514
tert-butyl 4-[4-[[2-[6-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)-2-pyridinyl]-6-methylcyclohexen-1-yl]methoxy]-2-ethylphenyl]piperidine-1-carboxylate
CID 130200039
4-[6-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-2-ethyl-3-pyridinyl]piperidine-1-carboxylic acid
CID 118628419
ethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 177168423
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
ethyl 1-[6-[5-cyclopropyl-3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 118628394

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-4-[[2-[6-(4-ethoxycarbonyl-5-fluoropyrazol-1-yl)-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-chloro-4-[[2-[6-(4-ethoxycarbonyl-5-fluoropyrazol-1-yl)-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate (CID 130208534) is tert-butyl 4-[3-chloro-4-[[2-[6-(4-ethoxycarbonyl-5-fluoropyrazol-1-yl)-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-chloro-4-[[2-[6-(4-ethoxycarbonyl-5-fluoropyrazol-1-yl)-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-chloro-4-[[2-[6-(4-ethoxycarbonyl-5-fluoropyrazol-1-yl)-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3sccc3COc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3Cl)n2)c1F.
What is the InChIKey of tert-butyl 4-[3-chloro-4-[[2-[6-(4-ethoxycarbonyl-5-fluoropyrazol-1-yl)-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate?
The InChIKey is LXMGLPUOARBWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN4O5S/c1-5-41-30(39)23-18-35-38(29(23)34)27-8-6-7-25(36-27)28-22(13-16-44-28)19-42-26-10-9-21(17-24(26)33)20-11-14-37(15-12-20)31(40)43-32(2,3)4/h6-10,13,16-18,20H,5,11-12,14-15,19H2,1-4H3.
What are the key properties of tert-butyl 4-[3-chloro-4-[[2-[6-(4-ethoxycarbonyl-5-fluoropyrazol-1-yl)-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[3-chloro-4-[[2-[6-(4-ethoxycarbonyl-5-fluoropyrazol-1-yl)-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 641.17 g/mol, XLogP of 7.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-chloro-4-[[2-[6-(4-ethoxycarbonyl-5-fluoropyrazol-1-yl)-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 130208534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).