ethane;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

C28H33BF3N3O4S — CID 156849128

IUPACethane;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCC.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C2CC2)s1
InChIInChI=1S/C26H27BF3N3O4S.C2H6/c1-24(2)25(3,4)37-27(36-24)17-10-8-14(9-11-17)19-20(15-6-7-15)38-23(32-19)33-21-18(22(34)35-5)12-16(13-31-21)26(28,29)30;1-2/h8-13,15H,6-7H2,1-5H3,(H,31,32,33);1-2H3
InChIKeyBTQIBCLBXMOOJG-UHFFFAOYSA-N
MW575.46 g/mol
LogP6.96
Rot. Bonds6

About ethane;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

ethane;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 156849128) has the molecular formula C28H33BF3N3O4S and a molecular weight of 575.46 g/mol. Its IUPAC name is ethane;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID156849128
Molecular FormulaC28H33BF3N3O4S
Molecular Weight575.46 g/mol
Exact Mass575.22
IUPAC Nameethane;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCC.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C2CC2)s1
InChIInChI=1S/C26H27BF3N3O4S.C2H6/c1-24(2)25(3,4)37-27(36-24)17-10-8-14(9-11-17)19-20(15-6-7-15)38-23(32-19)33-21-18(22(34)35-5)12-16(13-31-21)26(28,29)30;1-2/h8-13,15H,6-7H2,1-5H3,(H,31,32,33);1-2H3
InChIKeyBTQIBCLBXMOOJG-UHFFFAOYSA-N
XLogP6.96
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.46
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethane;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethane;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (CID 156849128) is ethane;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethane;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethane;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is CC.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C2CC2)s1.
What is the InChIKey of ethane;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is BTQIBCLBXMOOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BF3N3O4S.C2H6/c1-24(2)25(3,4)37-27(36-24)17-10-8-14(9-11-17)19-20(15-6-7-15)38-23(32-19)33-21-18(22(34)35-5)12-16(13-31-21)26(28,29)30;1-2/h8-13,15H,6-7H2,1-5H3,(H,31,32,33);1-2H3.
What are the key properties of ethane;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
ethane;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 575.46 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 156849128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).