methyl 2-[[1-(3-cyclobutyl-5-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate

C28H29FN4O2S — CID 176669932

IUPACmethyl 2-[[1-(3-cyclobutyl-5-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccs2)cnc1Nc1cc(CC(C)C)n(-c2cc(F)cc(C3CCC3)c2)n1
InChIInChI=1S/C28H29FN4O2S/c1-17(2)10-22-15-26(32-33(22)23-12-19(11-21(29)14-23)18-6-4-7-18)31-27-24(28(34)35-3)13-20(16-30-27)25-8-5-9-36-25/h5,8-9,11-18H,4,6-7,10H2,1-3H3,(H,30,31,32)
InChIKeyBVHCRYWRKJAINL-UHFFFAOYSA-N
MW504.63 g/mol
LogP7.13
Rot. Bonds8

About methyl 2-[[1-(3-cyclobutyl-5-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate

methyl 2-[[1-(3-cyclobutyl-5-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate (PubChem CID 176669932) has the molecular formula C28H29FN4O2S and a molecular weight of 504.63 g/mol. Its IUPAC name is methyl 2-[[1-(3-cyclobutyl-5-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-(3-cyclobutyl-5-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
PubChem CID176669932
Molecular FormulaC28H29FN4O2S
Molecular Weight504.63 g/mol
Exact Mass504.20
IUPAC Namemethyl 2-[[1-(3-cyclobutyl-5-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccs2)cnc1Nc1cc(CC(C)C)n(-c2cc(F)cc(C3CCC3)c2)n1
InChIInChI=1S/C28H29FN4O2S/c1-17(2)10-22-15-26(32-33(22)23-12-19(11-21(29)14-23)18-6-4-7-18)31-27-24(28(34)35-3)13-20(16-30-27)25-8-5-9-36-25/h5,8-9,11-18H,4,6-7,10H2,1-3H3,(H,30,31,32)
InChIKeyBVHCRYWRKJAINL-UHFFFAOYSA-N
XLogP7.13
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(3-cyclobutyl-5-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
The IUPAC name of methyl 2-[[1-(3-cyclobutyl-5-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate (CID 176669932) is methyl 2-[[1-(3-cyclobutyl-5-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-(3-cyclobutyl-5-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[1-(3-cyclobutyl-5-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate is COC(=O)c1cc(-c2cccs2)cnc1Nc1cc(CC(C)C)n(-c2cc(F)cc(C3CCC3)c2)n1.
What is the InChIKey of methyl 2-[[1-(3-cyclobutyl-5-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
The InChIKey is BVHCRYWRKJAINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2S/c1-17(2)10-22-15-26(32-33(22)23-12-19(11-21(29)14-23)18-6-4-7-18)31-27-24(28(34)35-3)13-20(16-30-27)25-8-5-9-36-25/h5,8-9,11-18H,4,6-7,10H2,1-3H3,(H,30,31,32).
What are the key properties of methyl 2-[[1-(3-cyclobutyl-5-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
methyl 2-[[1-(3-cyclobutyl-5-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate has a molecular weight of 504.63 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(3-cyclobutyl-5-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 176669932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).