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

C22H24N4O7S — CID 90274040

IUPAC2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4cc5c(cc43)OCO5)C2)cn1
InChIInChI=1S/C22H24N4O7S/c1-3-31-21-5-4-14(9-23-21)34(29,30)25-10-13(2)18(11-25)26-17-8-20-19(32-12-33-20)6-15(17)16(24-26)7-22(27)28/h4-6,8-9,13,18H,3,7,10-12H2,1-2H3,(H,27,28)/t13-,18+/m1/s1
InChIKeyBTMRYSDGXGJAAV-ACJLOTCBSA-N
MW488.52 g/mol
LogP2.07
Rot. Bonds7

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

2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid (PubChem CID 90274040) has the molecular formula C22H24N4O7S and a molecular weight of 488.52 g/mol. Its IUPAC name is 2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid
PubChem CID90274040
Molecular FormulaC22H24N4O7S
Molecular Weight488.52 g/mol
Exact Mass488.14
IUPAC Name2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4cc5c(cc43)OCO5)C2)cn1
InChIInChI=1S/C22H24N4O7S/c1-3-31-21-5-4-14(9-23-21)34(29,30)25-10-13(2)18(11-25)26-17-8-20-19(32-12-33-20)6-15(17)16(24-26)7-22(27)28/h4-6,8-9,13,18H,3,7,10-12H2,1-2H3,(H,27,28)/t13-,18+/m1/s1
InChIKeyBTMRYSDGXGJAAV-ACJLOTCBSA-N
XLogP2.07
TPSA133.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]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-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid (CID 90274040) is 2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid is CCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4cc5c(cc43)OCO5)C2)cn1.
What is the InChIKey of 2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid?
The InChIKey is BTMRYSDGXGJAAV-ACJLOTCBSA-N. The full InChI is InChI=1S/C22H24N4O7S/c1-3-31-21-5-4-14(9-23-21)34(29,30)25-10-13(2)18(11-25)26-17-8-20-19(32-12-33-20)6-15(17)16(24-26)7-22(27)28/h4-6,8-9,13,18H,3,7,10-12H2,1-2H3,(H,27,28)/t13-,18+/m1/s1.
What are the key properties of 2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid?
2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid has a molecular weight of 488.52 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid is sourced from PubChem (CID 90274040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).