2-[1-[(3R,4R)-1-(4-cyclopentyl-6-ethoxypyridazin-3-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid

C26H30F3N5O5S — CID 130305665

IUPAC2-[1-[(3R,4R)-1-(4-cyclopentyl-6-ethoxypyridazin-3-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid
SMILESCCOc1cc(C2CCCC2)c(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(C(F)(F)F)cc43)C2)nn1
InChIInChI=1S/C26H30F3N5O5S/c1-3-39-23-11-19(16-6-4-5-7-16)25(31-30-23)40(37,38)33-13-15(2)22(14-33)34-21-10-17(26(27,28)29)8-9-18(21)20(32-34)12-24(35)36/h8-11,15-16,22H,3-7,12-14H2,1-2H3,(H,35,36)/t15-,22+/m1/s1
InChIKeyCTAHJVCVGBPNTP-QRQCRPRQSA-N
MW581.62 g/mol
LogP4.41
Rot. Bonds8

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

2-[1-[(3R,4R)-1-(4-cyclopentyl-6-ethoxypyridazin-3-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid (PubChem CID 130305665) has the molecular formula C26H30F3N5O5S and a molecular weight of 581.62 g/mol. Its IUPAC name is 2-[1-[(3R,4R)-1-(4-cyclopentyl-6-ethoxypyridazin-3-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,4R)-1-(4-cyclopentyl-6-ethoxypyridazin-3-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid
PubChem CID130305665
Molecular FormulaC26H30F3N5O5S
Molecular Weight581.62 g/mol
Exact Mass581.19
IUPAC Name2-[1-[(3R,4R)-1-(4-cyclopentyl-6-ethoxypyridazin-3-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid
SMILESCCOc1cc(C2CCCC2)c(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(C(F)(F)F)cc43)C2)nn1
InChIInChI=1S/C26H30F3N5O5S/c1-3-39-23-11-19(16-6-4-5-7-16)25(31-30-23)40(37,38)33-13-15(2)22(14-33)34-21-10-17(26(27,28)29)8-9-18(21)20(32-34)12-24(35)36/h8-11,15-16,22H,3-7,12-14H2,1-2H3,(H,35,36)/t15-,22+/m1/s1
InChIKeyCTAHJVCVGBPNTP-QRQCRPRQSA-N
XLogP4.41
TPSA127.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.62
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[(3R,4R)-1-(4-cyclopentyl-6-ethoxypyridazin-3-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,4R)-1-(4-cyclopentyl-6-ethoxypyridazin-3-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,4R)-1-(4-cyclopentyl-6-ethoxypyridazin-3-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid (CID 130305665) is 2-[1-[(3R,4R)-1-(4-cyclopentyl-6-ethoxypyridazin-3-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,4R)-1-(4-cyclopentyl-6-ethoxypyridazin-3-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,4R)-1-(4-cyclopentyl-6-ethoxypyridazin-3-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid is CCOc1cc(C2CCCC2)c(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(C(F)(F)F)cc43)C2)nn1.
What is the InChIKey of 2-[1-[(3R,4R)-1-(4-cyclopentyl-6-ethoxypyridazin-3-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid?
The InChIKey is CTAHJVCVGBPNTP-QRQCRPRQSA-N. The full InChI is InChI=1S/C26H30F3N5O5S/c1-3-39-23-11-19(16-6-4-5-7-16)25(31-30-23)40(37,38)33-13-15(2)22(14-33)34-21-10-17(26(27,28)29)8-9-18(21)20(32-34)12-24(35)36/h8-11,15-16,22H,3-7,12-14H2,1-2H3,(H,35,36)/t15-,22+/m1/s1.
What are the key properties of 2-[1-[(3R,4R)-1-(4-cyclopentyl-6-ethoxypyridazin-3-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid?
2-[1-[(3R,4R)-1-(4-cyclopentyl-6-ethoxypyridazin-3-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid has a molecular weight of 581.62 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R,4R)-1-(4-cyclopentyl-6-ethoxypyridazin-3-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid is sourced from PubChem (CID 130305665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).