1-(5-bromo-3-pyridinyl)-3-(2,2,2-trifluoroethyl)urea;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea

C22H26BBrF6N6O4 — CID 158088841

IUPAC1-(5-bromo-3-pyridinyl)-3-(2,2,2-trifluoroethyl)urea;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC1(C)OB(c2cncc(NC(=O)NCC(F)(F)F)c2)OC1(C)C.O=C(NCC(F)(F)F)Nc1cncc(Br)c1
InChIInChI=1S/C14H19BF3N3O3.C8H7BrF3N3O/c1-12(2)13(3,4)24-15(23-12)9-5-10(7-19-6-9)21-11(22)20-8-14(16,17)18;9-5-1-6(3-13-2-5)15-7(16)14-4-8(10,11)12/h5-7H,8H2,1-4H3,(H2,20,21,22);1-3H,4H2,(H2,14,15,16)
InChIKeyFNVPJKRAHZNXAH-UHFFFAOYSA-N
MW643.19 g/mol
LogP4.59
Rot. Bonds5

About 1-(5-bromo-3-pyridinyl)-3-(2,2,2-trifluoroethyl)urea;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea

1-(5-bromo-3-pyridinyl)-3-(2,2,2-trifluoroethyl)urea;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 158088841) has the molecular formula C22H26BBrF6N6O4 and a molecular weight of 643.19 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-3-(2,2,2-trifluoroethyl)urea;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)-3-(2,2,2-trifluoroethyl)urea;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID158088841
Molecular FormulaC22H26BBrF6N6O4
Molecular Weight643.19 g/mol
Exact Mass642.12
IUPAC Name1-(5-bromo-3-pyridinyl)-3-(2,2,2-trifluoroethyl)urea;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC1(C)OB(c2cncc(NC(=O)NCC(F)(F)F)c2)OC1(C)C.O=C(NCC(F)(F)F)Nc1cncc(Br)c1
InChIInChI=1S/C14H19BF3N3O3.C8H7BrF3N3O/c1-12(2)13(3,4)24-15(23-12)9-5-10(7-19-6-9)21-11(22)20-8-14(16,17)18;9-5-1-6(3-13-2-5)15-7(16)14-4-8(10,11)12/h5-7H,8H2,1-4H3,(H2,20,21,22);1-3H,4H2,(H2,14,15,16)
InChIKeyFNVPJKRAHZNXAH-UHFFFAOYSA-N
XLogP4.59
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.19
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-3-pyridinyl)-3-(2,2,2-trifluoroethyl)urea;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea with MolForge

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Related Compounds

5-(3-(2,2,2-Trifluoroethyl)ureido)pyridine-3-boronic acid pinacol ester
CID 59321097
1-[(Z)-1-aminooxy-2-[(5-bromo-2-pyridinyl)methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;ethane
CID 170599880
N-(5-bromo-3-pyridinyl)-N-methanimidoylmethanimidamide;N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide
CID 158642631
3-bromo-5-fluoropyridine;tert-butyl carbamate;tert-butyl N-(5-fluoro-3-pyridinyl)carbamate
CID 159182573
tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 161178049
6-Bromo-1,3-dihydroimidazo[4,5-b]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroimidazo[4,5-b]pyridin-2-one
CID 167683957

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-3-(2,2,2-trifluoroethyl)urea;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(5-bromo-3-pyridinyl)-3-(2,2,2-trifluoroethyl)urea;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea (CID 158088841) is 1-(5-bromo-3-pyridinyl)-3-(2,2,2-trifluoroethyl)urea;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-3-(2,2,2-trifluoroethyl)urea;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)-3-(2,2,2-trifluoroethyl)urea;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea is CC1(C)OB(c2cncc(NC(=O)NCC(F)(F)F)c2)OC1(C)C.O=C(NCC(F)(F)F)Nc1cncc(Br)c1.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)-3-(2,2,2-trifluoroethyl)urea;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is FNVPJKRAHZNXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BF3N3O3.C8H7BrF3N3O/c1-12(2)13(3,4)24-15(23-12)9-5-10(7-19-6-9)21-11(22)20-8-14(16,17)18;9-5-1-6(3-13-2-5)15-7(16)14-4-8(10,11)12/h5-7H,8H2,1-4H3,(H2,20,21,22);1-3H,4H2,(H2,14,15,16).
What are the key properties of 1-(5-bromo-3-pyridinyl)-3-(2,2,2-trifluoroethyl)urea;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea?
1-(5-bromo-3-pyridinyl)-3-(2,2,2-trifluoroethyl)urea;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 643.19 g/mol, XLogP of 4.59, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)-3-(2,2,2-trifluoroethyl)urea;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 158088841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).