2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid

C26H27F4N3O5S — CID 130305531

IUPAC2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C[C@@H]1n1nc(CC(=O)O)c2ccc(F)c(C3CCCC3)c21
InChIInChI=1S/C26H27F4N3O5S/c1-15-13-32(39(36,37)18-8-6-17(7-9-18)38-26(28,29)30)14-22(15)33-25-19(21(31-33)12-23(34)35)10-11-20(27)24(25)16-4-2-3-5-16/h6-11,15-16,22H,2-5,12-14H2,1H3,(H,34,35)/t15-,22+/m1/s1
InChIKeyARELUTAMHPGERA-QRQCRPRQSA-N
MW569.58 g/mol
LogP5.24
Rot. Bonds7

About 2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 130305531) has the molecular formula C26H27F4N3O5S and a molecular weight of 569.58 g/mol. Its IUPAC name is 2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID130305531
Molecular FormulaC26H27F4N3O5S
Molecular Weight569.58 g/mol
Exact Mass569.16
IUPAC Name2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C[C@@H]1n1nc(CC(=O)O)c2ccc(F)c(C3CCCC3)c21
InChIInChI=1S/C26H27F4N3O5S/c1-15-13-32(39(36,37)18-8-6-17(7-9-18)38-26(28,29)30)14-22(15)33-25-19(21(31-33)12-23(34)35)10-11-20(27)24(25)16-4-2-3-5-16/h6-11,15-16,22H,2-5,12-14H2,1H3,(H,34,35)/t15-,22+/m1/s1
InChIKeyARELUTAMHPGERA-QRQCRPRQSA-N
XLogP5.24
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 130305531) is 2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is C[C@@H]1CN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C[C@@H]1n1nc(CC(=O)O)c2ccc(F)c(C3CCCC3)c21.
What is the InChIKey of 2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is ARELUTAMHPGERA-QRQCRPRQSA-N. The full InChI is InChI=1S/C26H27F4N3O5S/c1-15-13-32(39(36,37)18-8-6-17(7-9-18)38-26(28,29)30)14-22(15)33-25-19(21(31-33)12-23(34)35)10-11-20(27)24(25)16-4-2-3-5-16/h6-11,15-16,22H,2-5,12-14H2,1H3,(H,34,35)/t15-,22+/m1/s1.
What are the key properties of 2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 569.58 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 130305531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).