2-[1-[(3R,4R)-1-[(5-ethoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid

C21H23FN4O5S — CID 90444609

IUPAC2-[1-[(3R,4R)-1-[(5-ethoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(F)cc43)C2)nc1
InChIInChI=1S/C21H23FN4O5S/c1-3-31-15-5-7-20(23-10-15)32(29,30)25-11-13(2)19(12-25)26-18-8-14(22)4-6-16(18)17(24-26)9-21(27)28/h4-8,10,13,19H,3,9,11-12H2,1-2H3,(H,27,28)/t13-,19+/m1/s1
InChIKeyKLRRZYHPKXIEMZ-YJYMSZOUSA-N
MW462.50 g/mol
LogP2.48
Rot. Bonds7

About 2-[1-[(3R,4R)-1-[(5-ethoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid

2-[1-[(3R,4R)-1-[(5-ethoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid (PubChem CID 90444609) has the molecular formula C21H23FN4O5S and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-[1-[(3R,4R)-1-[(5-ethoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,4R)-1-[(5-ethoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
PubChem CID90444609
Molecular FormulaC21H23FN4O5S
Molecular Weight462.50 g/mol
Exact Mass462.14
IUPAC Name2-[1-[(3R,4R)-1-[(5-ethoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(F)cc43)C2)nc1
InChIInChI=1S/C21H23FN4O5S/c1-3-31-15-5-7-20(23-10-15)32(29,30)25-11-13(2)19(12-25)26-18-8-14(22)4-6-16(18)17(24-26)9-21(27)28/h4-8,10,13,19H,3,9,11-12H2,1-2H3,(H,27,28)/t13-,19+/m1/s1
InChIKeyKLRRZYHPKXIEMZ-YJYMSZOUSA-N
XLogP2.48
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,4R)-1-[(5-ethoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,4R)-1-[(5-ethoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid (CID 90444609) is 2-[1-[(3R,4R)-1-[(5-ethoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,4R)-1-[(5-ethoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,4R)-1-[(5-ethoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid is CCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(F)cc43)C2)nc1.
What is the InChIKey of 2-[1-[(3R,4R)-1-[(5-ethoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
The InChIKey is KLRRZYHPKXIEMZ-YJYMSZOUSA-N. The full InChI is InChI=1S/C21H23FN4O5S/c1-3-31-15-5-7-20(23-10-15)32(29,30)25-11-13(2)19(12-25)26-18-8-14(22)4-6-16(18)17(24-26)9-21(27)28/h4-8,10,13,19H,3,9,11-12H2,1-2H3,(H,27,28)/t13-,19+/m1/s1.
What are the key properties of 2-[1-[(3R,4R)-1-[(5-ethoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
2-[1-[(3R,4R)-1-[(5-ethoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid has a molecular weight of 462.50 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R,4R)-1-[(5-ethoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid is sourced from PubChem (CID 90444609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).