2-[7-cyclobutyl-1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid

C26H28F3N3O5S — CID 130305536

IUPAC2-[7-cyclobutyl-1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(C(F)(F)F)c(C5CCC5)c43)C2)cc1
InChIInChI=1S/C26H28F3N3O5S/c1-15-13-31(38(35,36)18-8-6-17(37-2)7-9-18)14-22(15)32-25-19(21(30-32)12-23(33)34)10-11-20(26(27,28)29)24(25)16-4-3-5-16/h6-11,15-16,22H,3-5,12-14H2,1-2H3,(H,33,34)/t15-,22+/m1/s1
InChIKeyHVEKNCGKCAKNLH-QRQCRPRQSA-N
MW551.59 g/mol
LogP4.84
Rot. Bonds7

About 2-[7-cyclobutyl-1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid

2-[7-cyclobutyl-1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid (PubChem CID 130305536) has the molecular formula C26H28F3N3O5S and a molecular weight of 551.59 g/mol. Its IUPAC name is 2-[7-cyclobutyl-1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-cyclobutyl-1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid
PubChem CID130305536
Molecular FormulaC26H28F3N3O5S
Molecular Weight551.59 g/mol
Exact Mass551.17
IUPAC Name2-[7-cyclobutyl-1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(C(F)(F)F)c(C5CCC5)c43)C2)cc1
InChIInChI=1S/C26H28F3N3O5S/c1-15-13-31(38(35,36)18-8-6-17(37-2)7-9-18)14-22(15)32-25-19(21(30-32)12-23(33)34)10-11-20(26(27,28)29)24(25)16-4-3-5-16/h6-11,15-16,22H,3-5,12-14H2,1-2H3,(H,33,34)/t15-,22+/m1/s1
InChIKeyHVEKNCGKCAKNLH-QRQCRPRQSA-N
XLogP4.84
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.59
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-cyclobutyl-1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid?
The IUPAC name of 2-[7-cyclobutyl-1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid (CID 130305536) is 2-[7-cyclobutyl-1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-cyclobutyl-1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid?
The canonical SMILES for 2-[7-cyclobutyl-1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid is COc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(C(F)(F)F)c(C5CCC5)c43)C2)cc1.
What is the InChIKey of 2-[7-cyclobutyl-1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid?
The InChIKey is HVEKNCGKCAKNLH-QRQCRPRQSA-N. The full InChI is InChI=1S/C26H28F3N3O5S/c1-15-13-31(38(35,36)18-8-6-17(37-2)7-9-18)14-22(15)32-25-19(21(30-32)12-23(33)34)10-11-20(26(27,28)29)24(25)16-4-3-5-16/h6-11,15-16,22H,3-5,12-14H2,1-2H3,(H,33,34)/t15-,22+/m1/s1.
What are the key properties of 2-[7-cyclobutyl-1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid?
2-[7-cyclobutyl-1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid has a molecular weight of 551.59 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-cyclobutyl-1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid is sourced from PubChem (CID 130305536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).