2-[6-methoxy-1-[(3R,4R)-4-methyl-1-[(6-oxo-1H-pyridazin-3-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid

C19H21N5O6S — CID 130305773

IUPAC2-[6-methoxy-1-[(3R,4R)-4-methyl-1-[(6-oxo-1H-pyridazin-3-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCOc1ccc2c(CC(=O)O)nn([C@H]3CN(S(=O)(=O)c4ccc(=O)[nH]n4)C[C@H]3C)c2c1
InChIInChI=1S/C19H21N5O6S/c1-11-9-23(31(28,29)18-6-5-17(25)20-21-18)10-16(11)24-15-7-12(30-2)3-4-13(15)14(22-24)8-19(26)27/h3-7,11,16H,8-10H2,1-2H3,(H,20,25)(H,26,27)/t11-,16+/m1/s1
InChIKeyDIVACFZYFUXRCP-BZNIZROVSA-N
MW447.47 g/mol
LogP0.64
Rot. Bonds6

About 2-[6-methoxy-1-[(3R,4R)-4-methyl-1-[(6-oxo-1H-pyridazin-3-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[6-methoxy-1-[(3R,4R)-4-methyl-1-[(6-oxo-1H-pyridazin-3-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 130305773) has the molecular formula C19H21N5O6S and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[6-methoxy-1-[(3R,4R)-4-methyl-1-[(6-oxo-1H-pyridazin-3-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-methoxy-1-[(3R,4R)-4-methyl-1-[(6-oxo-1H-pyridazin-3-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID130305773
Molecular FormulaC19H21N5O6S
Molecular Weight447.47 g/mol
Exact Mass447.12
IUPAC Name2-[6-methoxy-1-[(3R,4R)-4-methyl-1-[(6-oxo-1H-pyridazin-3-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCOc1ccc2c(CC(=O)O)nn([C@H]3CN(S(=O)(=O)c4ccc(=O)[nH]n4)C[C@H]3C)c2c1
InChIInChI=1S/C19H21N5O6S/c1-11-9-23(31(28,29)18-6-5-17(25)20-21-18)10-16(11)24-15-7-12(30-2)3-4-13(15)14(22-24)8-19(26)27/h3-7,11,16H,8-10H2,1-2H3,(H,20,25)(H,26,27)/t11-,16+/m1/s1
InChIKeyDIVACFZYFUXRCP-BZNIZROVSA-N
XLogP0.64
TPSA147.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methoxy-1-[(3R,4R)-4-methyl-1-[(6-oxo-1H-pyridazin-3-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[6-methoxy-1-[(3R,4R)-4-methyl-1-[(6-oxo-1H-pyridazin-3-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 130305773) is 2-[6-methoxy-1-[(3R,4R)-4-methyl-1-[(6-oxo-1H-pyridazin-3-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-methoxy-1-[(3R,4R)-4-methyl-1-[(6-oxo-1H-pyridazin-3-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[6-methoxy-1-[(3R,4R)-4-methyl-1-[(6-oxo-1H-pyridazin-3-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid is COc1ccc2c(CC(=O)O)nn([C@H]3CN(S(=O)(=O)c4ccc(=O)[nH]n4)C[C@H]3C)c2c1.
What is the InChIKey of 2-[6-methoxy-1-[(3R,4R)-4-methyl-1-[(6-oxo-1H-pyridazin-3-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is DIVACFZYFUXRCP-BZNIZROVSA-N. The full InChI is InChI=1S/C19H21N5O6S/c1-11-9-23(31(28,29)18-6-5-17(25)20-21-18)10-16(11)24-15-7-12(30-2)3-4-13(15)14(22-24)8-19(26)27/h3-7,11,16H,8-10H2,1-2H3,(H,20,25)(H,26,27)/t11-,16+/m1/s1.
What are the key properties of 2-[6-methoxy-1-[(3R,4R)-4-methyl-1-[(6-oxo-1H-pyridazin-3-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[6-methoxy-1-[(3R,4R)-4-methyl-1-[(6-oxo-1H-pyridazin-3-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 447.47 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methoxy-1-[(3R,4R)-4-methyl-1-[(6-oxo-1H-pyridazin-3-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 130305773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).