2-[1-[(3R,4R)-1-[(2-ethoxy-1,3-thiazol-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid

C19H22N4O5S2 — CID 90274045

IUPAC2-[1-[(3R,4R)-1-[(2-ethoxy-1,3-thiazol-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCCOc1ncc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccccc43)C2)s1
InChIInChI=1S/C19H22N4O5S2/c1-3-28-19-20-9-18(29-19)30(26,27)22-10-12(2)16(11-22)23-15-7-5-4-6-13(15)14(21-23)8-17(24)25/h4-7,9,12,16H,3,8,10-11H2,1-2H3,(H,24,25)/t12-,16+/m1/s1
InChIKeyVYGHQRGBZZCYGO-WBMJQRKESA-N
MW450.54 g/mol
LogP2.40
Rot. Bonds7

About 2-[1-[(3R,4R)-1-[(2-ethoxy-1,3-thiazol-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[1-[(3R,4R)-1-[(2-ethoxy-1,3-thiazol-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90274045) has the molecular formula C19H22N4O5S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[1-[(3R,4R)-1-[(2-ethoxy-1,3-thiazol-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,4R)-1-[(2-ethoxy-1,3-thiazol-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID90274045
Molecular FormulaC19H22N4O5S2
Molecular Weight450.54 g/mol
Exact Mass450.10
IUPAC Name2-[1-[(3R,4R)-1-[(2-ethoxy-1,3-thiazol-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCCOc1ncc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccccc43)C2)s1
InChIInChI=1S/C19H22N4O5S2/c1-3-28-19-20-9-18(29-19)30(26,27)22-10-12(2)16(11-22)23-15-7-5-4-6-13(15)14(21-23)8-17(24)25/h4-7,9,12,16H,3,8,10-11H2,1-2H3,(H,24,25)/t12-,16+/m1/s1
InChIKeyVYGHQRGBZZCYGO-WBMJQRKESA-N
XLogP2.40
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,4R)-1-[(2-ethoxy-1,3-thiazol-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,4R)-1-[(2-ethoxy-1,3-thiazol-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 90274045) is 2-[1-[(3R,4R)-1-[(2-ethoxy-1,3-thiazol-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,4R)-1-[(2-ethoxy-1,3-thiazol-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,4R)-1-[(2-ethoxy-1,3-thiazol-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid is CCOc1ncc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccccc43)C2)s1.
What is the InChIKey of 2-[1-[(3R,4R)-1-[(2-ethoxy-1,3-thiazol-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is VYGHQRGBZZCYGO-WBMJQRKESA-N. The full InChI is InChI=1S/C19H22N4O5S2/c1-3-28-19-20-9-18(29-19)30(26,27)22-10-12(2)16(11-22)23-15-7-5-4-6-13(15)14(21-23)8-17(24)25/h4-7,9,12,16H,3,8,10-11H2,1-2H3,(H,24,25)/t12-,16+/m1/s1.
What are the key properties of 2-[1-[(3R,4R)-1-[(2-ethoxy-1,3-thiazol-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[1-[(3R,4R)-1-[(2-ethoxy-1,3-thiazol-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 450.54 g/mol, XLogP of 2.40, 7 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-[(2-ethoxy-1,3-thiazol-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90274045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).