ethyl 1-[6-[3-[(2-chloro-4-piperidin-4-ylphenoxy)methyl]thiophen-2-yl]-2-pyridinyl]-5-fluoropyrazole-4-carboxylate

C27H26ClFN4O3S — CID 130208546

IUPACethyl 1-[6-[3-[(2-chloro-4-piperidin-4-ylphenoxy)methyl]thiophen-2-yl]-2-pyridinyl]-5-fluoropyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3sccc3COc3ccc(C4CCNCC4)cc3Cl)n2)c1F
InChIInChI=1S/C27H26ClFN4O3S/c1-2-35-27(34)20-15-31-33(26(20)29)24-5-3-4-22(32-24)25-19(10-13-37-25)16-36-23-7-6-18(14-21(23)28)17-8-11-30-12-9-17/h3-7,10,13-15,17,30H,2,8-9,11-12,16H2,1H3
InChIKeyWEYIAZYGBPEWJC-UHFFFAOYSA-N
MW541.05 g/mol
LogP6.01
Rot. Bonds8

About ethyl 1-[6-[3-[(2-chloro-4-piperidin-4-ylphenoxy)methyl]thiophen-2-yl]-2-pyridinyl]-5-fluoropyrazole-4-carboxylate

ethyl 1-[6-[3-[(2-chloro-4-piperidin-4-ylphenoxy)methyl]thiophen-2-yl]-2-pyridinyl]-5-fluoropyrazole-4-carboxylate (PubChem CID 130208546) has the molecular formula C27H26ClFN4O3S and a molecular weight of 541.05 g/mol. Its IUPAC name is ethyl 1-[6-[3-[(2-chloro-4-piperidin-4-ylphenoxy)methyl]thiophen-2-yl]-2-pyridinyl]-5-fluoropyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[3-[(2-chloro-4-piperidin-4-ylphenoxy)methyl]thiophen-2-yl]-2-pyridinyl]-5-fluoropyrazole-4-carboxylate
PubChem CID130208546
Molecular FormulaC27H26ClFN4O3S
Molecular Weight541.05 g/mol
Exact Mass540.14
IUPAC Nameethyl 1-[6-[3-[(2-chloro-4-piperidin-4-ylphenoxy)methyl]thiophen-2-yl]-2-pyridinyl]-5-fluoropyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3sccc3COc3ccc(C4CCNCC4)cc3Cl)n2)c1F
InChIInChI=1S/C27H26ClFN4O3S/c1-2-35-27(34)20-15-31-33(26(20)29)24-5-3-4-22(32-24)25-19(10-13-37-25)16-36-23-7-6-18(14-21(23)28)17-8-11-30-12-9-17/h3-7,10,13-15,17,30H,2,8-9,11-12,16H2,1H3
InChIKeyWEYIAZYGBPEWJC-UHFFFAOYSA-N
XLogP6.01
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.05
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[6-[3-[(2-chloro-4-piperidin-4-ylphenoxy)methyl]thiophen-2-yl]-2-pyridinyl]-5-fluoropyrazole-4-carboxylate with MolForge

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Related Compounds

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
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
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
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-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 130203243
1-[6-[3-[[4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118628423
ethyl 1-[6-[5-cyclopropyl-3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 118628394
ethyl 1-[6-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-pyridinyl]-5-methoxypyrazole-4-carboxylate
CID 136640772
ethyl 5-amino-1-[6-[(3R)-3-[(3-ethyl-4-piperidin-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate
CID 138705450
ethyl 1-[6-[2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 67159196
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-methyl-1-[4-[3-(2-methyl-4-piperidin-4-ylanilino)-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate
CID 142797750

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[3-[(2-chloro-4-piperidin-4-ylphenoxy)methyl]thiophen-2-yl]-2-pyridinyl]-5-fluoropyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[3-[(2-chloro-4-piperidin-4-ylphenoxy)methyl]thiophen-2-yl]-2-pyridinyl]-5-fluoropyrazole-4-carboxylate (CID 130208546) is ethyl 1-[6-[3-[(2-chloro-4-piperidin-4-ylphenoxy)methyl]thiophen-2-yl]-2-pyridinyl]-5-fluoropyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[3-[(2-chloro-4-piperidin-4-ylphenoxy)methyl]thiophen-2-yl]-2-pyridinyl]-5-fluoropyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[3-[(2-chloro-4-piperidin-4-ylphenoxy)methyl]thiophen-2-yl]-2-pyridinyl]-5-fluoropyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3sccc3COc3ccc(C4CCNCC4)cc3Cl)n2)c1F.
What is the InChIKey of ethyl 1-[6-[3-[(2-chloro-4-piperidin-4-ylphenoxy)methyl]thiophen-2-yl]-2-pyridinyl]-5-fluoropyrazole-4-carboxylate?
The InChIKey is WEYIAZYGBPEWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O3S/c1-2-35-27(34)20-15-31-33(26(20)29)24-5-3-4-22(32-24)25-19(10-13-37-25)16-36-23-7-6-18(14-21(23)28)17-8-11-30-12-9-17/h3-7,10,13-15,17,30H,2,8-9,11-12,16H2,1H3.
What are the key properties of ethyl 1-[6-[3-[(2-chloro-4-piperidin-4-ylphenoxy)methyl]thiophen-2-yl]-2-pyridinyl]-5-fluoropyrazole-4-carboxylate?
ethyl 1-[6-[3-[(2-chloro-4-piperidin-4-ylphenoxy)methyl]thiophen-2-yl]-2-pyridinyl]-5-fluoropyrazole-4-carboxylate has a molecular weight of 541.05 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[3-[(2-chloro-4-piperidin-4-ylphenoxy)methyl]thiophen-2-yl]-2-pyridinyl]-5-fluoropyrazole-4-carboxylate is sourced from PubChem (CID 130208546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).