2-[1-[(3R,4S,5S)-1-(4-ethoxyphenyl)sulfonyl-5-(fluoromethyl)-4,5-dimethylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid

C24H27F2N3O5S — CID 90444695

IUPAC2-[1-[(3R,4S,5S)-1-(4-ethoxyphenyl)sulfonyl-5-(fluoromethyl)-4,5-dimethylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccc(F)cc43)[C@H](C)[C@@]2(C)CF)cc1
InChIInChI=1S/C24H27F2N3O5S/c1-4-34-17-6-8-18(9-7-17)35(32,33)28-13-22(15(2)24(28,3)14-25)29-21-11-16(26)5-10-19(21)20(27-29)12-23(30)31/h5-11,15,22H,4,12-14H2,1-3H3,(H,30,31)/t15-,22-,24+/m0/s1
InChIKeyFBSGKIYEUZKRTJ-BQNIGPCOSA-N
MW507.56 g/mol
LogP3.81
Rot. Bonds8

About 2-[1-[(3R,4S,5S)-1-(4-ethoxyphenyl)sulfonyl-5-(fluoromethyl)-4,5-dimethylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid

2-[1-[(3R,4S,5S)-1-(4-ethoxyphenyl)sulfonyl-5-(fluoromethyl)-4,5-dimethylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid (PubChem CID 90444695) has the molecular formula C24H27F2N3O5S and a molecular weight of 507.56 g/mol. Its IUPAC name is 2-[1-[(3R,4S,5S)-1-(4-ethoxyphenyl)sulfonyl-5-(fluoromethyl)-4,5-dimethylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,4S,5S)-1-(4-ethoxyphenyl)sulfonyl-5-(fluoromethyl)-4,5-dimethylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
PubChem CID90444695
Molecular FormulaC24H27F2N3O5S
Molecular Weight507.56 g/mol
Exact Mass507.16
IUPAC Name2-[1-[(3R,4S,5S)-1-(4-ethoxyphenyl)sulfonyl-5-(fluoromethyl)-4,5-dimethylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccc(F)cc43)[C@H](C)[C@@]2(C)CF)cc1
InChIInChI=1S/C24H27F2N3O5S/c1-4-34-17-6-8-18(9-7-17)35(32,33)28-13-22(15(2)24(28,3)14-25)29-21-11-16(26)5-10-19(21)20(27-29)12-23(30)31/h5-11,15,22H,4,12-14H2,1-3H3,(H,30,31)/t15-,22-,24+/m0/s1
InChIKeyFBSGKIYEUZKRTJ-BQNIGPCOSA-N
XLogP3.81
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,4S,5S)-1-(4-ethoxyphenyl)sulfonyl-5-(fluoromethyl)-4,5-dimethylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,4S,5S)-1-(4-ethoxyphenyl)sulfonyl-5-(fluoromethyl)-4,5-dimethylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid (CID 90444695) is 2-[1-[(3R,4S,5S)-1-(4-ethoxyphenyl)sulfonyl-5-(fluoromethyl)-4,5-dimethylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,4S,5S)-1-(4-ethoxyphenyl)sulfonyl-5-(fluoromethyl)-4,5-dimethylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,4S,5S)-1-(4-ethoxyphenyl)sulfonyl-5-(fluoromethyl)-4,5-dimethylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid is CCOc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccc(F)cc43)[C@H](C)[C@@]2(C)CF)cc1.
What is the InChIKey of 2-[1-[(3R,4S,5S)-1-(4-ethoxyphenyl)sulfonyl-5-(fluoromethyl)-4,5-dimethylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
The InChIKey is FBSGKIYEUZKRTJ-BQNIGPCOSA-N. The full InChI is InChI=1S/C24H27F2N3O5S/c1-4-34-17-6-8-18(9-7-17)35(32,33)28-13-22(15(2)24(28,3)14-25)29-21-11-16(26)5-10-19(21)20(27-29)12-23(30)31/h5-11,15,22H,4,12-14H2,1-3H3,(H,30,31)/t15-,22-,24+/m0/s1.
What are the key properties of 2-[1-[(3R,4S,5S)-1-(4-ethoxyphenyl)sulfonyl-5-(fluoromethyl)-4,5-dimethylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
2-[1-[(3R,4S,5S)-1-(4-ethoxyphenyl)sulfonyl-5-(fluoromethyl)-4,5-dimethylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid has a molecular weight of 507.56 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R,4S,5S)-1-(4-ethoxyphenyl)sulfonyl-5-(fluoromethyl)-4,5-dimethylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid is sourced from PubChem (CID 90444695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).