2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

C21H19BrF2N4O5S — CID 44611303

IUPAC2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1cnc(Oc2ccc(F)cc2F)c(Br)c1
InChIInChI=1S/C21H19BrF2N4O5S/c1-27(17-3-2-4-18-14(17)10-26-28(18)11-20(29)30)34(31,32)13-8-15(22)21(25-9-13)33-19-6-5-12(23)7-16(19)24/h5-10,17H,2-4,11H2,1H3,(H,29,30)/t17-/m1/s1
InChIKeyHNLCVXPFEGAKEQ-QGZVFWFLSA-N
MW557.37 g/mol
LogP3.89
Rot. Bonds7

About 2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44611303) has the molecular formula C21H19BrF2N4O5S and a molecular weight of 557.37 g/mol. Its IUPAC name is 2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44611303
Molecular FormulaC21H19BrF2N4O5S
Molecular Weight557.37 g/mol
Exact Mass556.02
IUPAC Name2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1cnc(Oc2ccc(F)cc2F)c(Br)c1
InChIInChI=1S/C21H19BrF2N4O5S/c1-27(17-3-2-4-18-14(17)10-26-28(18)11-20(29)30)34(31,32)13-8-15(22)21(25-9-13)33-19-6-5-12(23)7-16(19)24/h5-10,17H,2-4,11H2,1H3,(H,29,30)/t17-/m1/s1
InChIKeyHNLCVXPFEGAKEQ-QGZVFWFLSA-N
XLogP3.89
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.37
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44611303) is 2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is CN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1cnc(Oc2ccc(F)cc2F)c(Br)c1.
What is the InChIKey of 2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is HNLCVXPFEGAKEQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19BrF2N4O5S/c1-27(17-3-2-4-18-14(17)10-26-28(18)11-20(29)30)34(31,32)13-8-15(22)21(25-9-13)33-19-6-5-12(23)7-16(19)24/h5-10,17H,2-4,11H2,1H3,(H,29,30)/t17-/m1/s1.
What are the key properties of 2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 557.37 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44611303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).