2-[1-[(3R,5R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-5-(fluoromethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid

C21H23FN4O5S — CID 90444633

IUPAC2-[1-[(3R,5R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-5-(fluoromethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccccc43)C[C@@H]2CF)cn1
InChIInChI=1S/C21H23FN4O5S/c1-2-31-20-8-7-16(12-23-20)32(29,30)25-13-15(9-14(25)11-22)26-19-6-4-3-5-17(19)18(24-26)10-21(27)28/h3-8,12,14-15H,2,9-11,13H2,1H3,(H,27,28)/t14-,15-/m1/s1
InChIKeyFDBRFUFNNBZZGL-HUUCEWRRSA-N
MW462.50 g/mol
LogP2.43
Rot. Bonds8

About 2-[1-[(3R,5R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-5-(fluoromethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[1-[(3R,5R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-5-(fluoromethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90444633) has the molecular formula C21H23FN4O5S and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-[1-[(3R,5R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-5-(fluoromethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,5R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-5-(fluoromethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID90444633
Molecular FormulaC21H23FN4O5S
Molecular Weight462.50 g/mol
Exact Mass462.14
IUPAC Name2-[1-[(3R,5R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-5-(fluoromethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccccc43)C[C@@H]2CF)cn1
InChIInChI=1S/C21H23FN4O5S/c1-2-31-20-8-7-16(12-23-20)32(29,30)25-13-15(9-14(25)11-22)26-19-6-4-3-5-17(19)18(24-26)10-21(27)28/h3-8,12,14-15H,2,9-11,13H2,1H3,(H,27,28)/t14-,15-/m1/s1
InChIKeyFDBRFUFNNBZZGL-HUUCEWRRSA-N
XLogP2.43
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,5R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-5-(fluoromethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,5R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-5-(fluoromethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 90444633) is 2-[1-[(3R,5R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-5-(fluoromethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,5R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-5-(fluoromethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,5R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-5-(fluoromethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid is CCOc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccccc43)C[C@@H]2CF)cn1.
What is the InChIKey of 2-[1-[(3R,5R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-5-(fluoromethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is FDBRFUFNNBZZGL-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H23FN4O5S/c1-2-31-20-8-7-16(12-23-20)32(29,30)25-13-15(9-14(25)11-22)26-19-6-4-3-5-17(19)18(24-26)10-21(27)28/h3-8,12,14-15H,2,9-11,13H2,1H3,(H,27,28)/t14-,15-/m1/s1.
What are the key properties of 2-[1-[(3R,5R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-5-(fluoromethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[1-[(3R,5R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-5-(fluoromethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 462.50 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R,5R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-5-(fluoromethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90444633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).