1-[5-(4-bromo-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-(2,4-difluorophenyl)urea

C17H14BrF2N5O2 — CID 24889375

IUPAC1-[5-(4-bromo-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-(2,4-difluorophenyl)urea
SMILESCOc1ncc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C
InChIInChI=1S/C17H14BrF2N5O2/c1-25-15(12(18)8-22-25)11-6-10(7-21-16(11)27-2)23-17(26)24-14-4-3-9(19)5-13(14)20/h3-8H,1-2H3,(H2,23,24,26)
InChIKeyRDOMCUFOERQQRW-UHFFFAOYSA-N
MW438.23 g/mol
LogP4.18
Rot. Bonds4

About 1-[5-(4-bromo-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-(2,4-difluorophenyl)urea

1-[5-(4-bromo-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-(2,4-difluorophenyl)urea (PubChem CID 24889375) has the molecular formula C17H14BrF2N5O2 and a molecular weight of 438.23 g/mol. Its IUPAC name is 1-[5-(4-bromo-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[5-(4-bromo-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-(2,4-difluorophenyl)urea
PubChem CID24889375
Molecular FormulaC17H14BrF2N5O2
Molecular Weight438.23 g/mol
Exact Mass437.03
IUPAC Name1-[5-(4-bromo-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-(2,4-difluorophenyl)urea
SMILESCOc1ncc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C
InChIInChI=1S/C17H14BrF2N5O2/c1-25-15(12(18)8-22-25)11-6-10(7-21-16(11)27-2)23-17(26)24-14-4-3-9(19)5-13(14)20/h3-8H,1-2H3,(H2,23,24,26)
InChIKeyRDOMCUFOERQQRW-UHFFFAOYSA-N
XLogP4.18
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.23
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromo-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[5-(4-bromo-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-(2,4-difluorophenyl)urea (CID 24889375) is 1-[5-(4-bromo-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[5-(4-bromo-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[5-(4-bromo-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-(2,4-difluorophenyl)urea is COc1ncc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C.
What is the InChIKey of 1-[5-(4-bromo-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-(2,4-difluorophenyl)urea?
The InChIKey is RDOMCUFOERQQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2N5O2/c1-25-15(12(18)8-22-25)11-6-10(7-21-16(11)27-2)23-17(26)24-14-4-3-9(19)5-13(14)20/h3-8H,1-2H3,(H2,23,24,26).
What are the key properties of 1-[5-(4-bromo-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-(2,4-difluorophenyl)urea?
1-[5-(4-bromo-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-(2,4-difluorophenyl)urea has a molecular weight of 438.23 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromo-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 24889375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).