2-[(3R,4R)-3-[6-cyano-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazol-7-yl]oxy-4-fluoropyrrolidin-1-yl]acetic acid

C25H24FN5O5S — CID 176667429

IUPAC2-[(3R,4R)-3-[6-cyano-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazol-7-yl]oxy-4-fluoropyrrolidin-1-yl]acetic acid
SMILESCc1cc(S(C)(=O)=O)c(Cn2cc3ccc(C#N)c(O[C@@H]4CN(CC(=O)O)C[C@H]4F)c3n2)c2cc[nH]c12
InChIInChI=1S/C25H24FN5O5S/c1-14-7-21(37(2,34)35)18(17-5-6-28-23(14)17)10-31-9-16-4-3-15(8-27)25(24(16)29-31)36-20-12-30(11-19(20)26)13-22(32)33/h3-7,9,19-20,28H,10-13H2,1-2H3,(H,32,33)/t19-,20-/m1/s1
InChIKeyYCQPAMIUPONSIK-WOJBJXKFSA-N
MW525.56 g/mol
LogP2.64
Rot. Bonds7

About 2-[(3R,4R)-3-[6-cyano-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazol-7-yl]oxy-4-fluoropyrrolidin-1-yl]acetic acid

2-[(3R,4R)-3-[6-cyano-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazol-7-yl]oxy-4-fluoropyrrolidin-1-yl]acetic acid (PubChem CID 176667429) has the molecular formula C25H24FN5O5S and a molecular weight of 525.56 g/mol. Its IUPAC name is 2-[(3R,4R)-3-[6-cyano-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazol-7-yl]oxy-4-fluoropyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-3-[6-cyano-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazol-7-yl]oxy-4-fluoropyrrolidin-1-yl]acetic acid
PubChem CID176667429
Molecular FormulaC25H24FN5O5S
Molecular Weight525.56 g/mol
Exact Mass525.15
IUPAC Name2-[(3R,4R)-3-[6-cyano-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazol-7-yl]oxy-4-fluoropyrrolidin-1-yl]acetic acid
SMILESCc1cc(S(C)(=O)=O)c(Cn2cc3ccc(C#N)c(O[C@@H]4CN(CC(=O)O)C[C@H]4F)c3n2)c2cc[nH]c12
InChIInChI=1S/C25H24FN5O5S/c1-14-7-21(37(2,34)35)18(17-5-6-28-23(14)17)10-31-9-16-4-3-15(8-27)25(24(16)29-31)36-20-12-30(11-19(20)26)13-22(32)33/h3-7,9,19-20,28H,10-13H2,1-2H3,(H,32,33)/t19-,20-/m1/s1
InChIKeyYCQPAMIUPONSIK-WOJBJXKFSA-N
XLogP2.64
TPSA141.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(3R,4R)-3-[6-cyano-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazol-7-yl]oxy-4-fluoropyrrolidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-[6-cyano-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazol-7-yl]oxy-4-fluoropyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(3R,4R)-3-[6-cyano-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazol-7-yl]oxy-4-fluoropyrrolidin-1-yl]acetic acid (CID 176667429) is 2-[(3R,4R)-3-[6-cyano-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazol-7-yl]oxy-4-fluoropyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4R)-3-[6-cyano-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazol-7-yl]oxy-4-fluoropyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3R,4R)-3-[6-cyano-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazol-7-yl]oxy-4-fluoropyrrolidin-1-yl]acetic acid is Cc1cc(S(C)(=O)=O)c(Cn2cc3ccc(C#N)c(O[C@@H]4CN(CC(=O)O)C[C@H]4F)c3n2)c2cc[nH]c12.
What is the InChIKey of 2-[(3R,4R)-3-[6-cyano-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazol-7-yl]oxy-4-fluoropyrrolidin-1-yl]acetic acid?
The InChIKey is YCQPAMIUPONSIK-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H24FN5O5S/c1-14-7-21(37(2,34)35)18(17-5-6-28-23(14)17)10-31-9-16-4-3-15(8-27)25(24(16)29-31)36-20-12-30(11-19(20)26)13-22(32)33/h3-7,9,19-20,28H,10-13H2,1-2H3,(H,32,33)/t19-,20-/m1/s1.
What are the key properties of 2-[(3R,4R)-3-[6-cyano-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazol-7-yl]oxy-4-fluoropyrrolidin-1-yl]acetic acid?
2-[(3R,4R)-3-[6-cyano-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazol-7-yl]oxy-4-fluoropyrrolidin-1-yl]acetic acid has a molecular weight of 525.56 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-[6-cyano-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazol-7-yl]oxy-4-fluoropyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 176667429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).