2-[7-cyclopentyl-1-[(3R,5S)-5-ethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid

C29H36FN3O5S — CID 130305526

IUPAC2-[7-cyclopentyl-1-[(3R,5S)-5-ethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
SMILESCC[C@H]1C[C@@H](n2nc(CC(=O)O)c3ccc(F)c(C4CCCC4)c32)CN1S(=O)(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C29H36FN3O5S/c1-4-20-15-21(17-32(20)39(36,37)23-11-9-22(10-12-23)38-18(2)3)33-29-24(26(31-33)16-27(34)35)13-14-25(30)28(29)19-7-5-6-8-19/h9-14,18-21H,4-8,15-17H2,1-3H3,(H,34,35)/t20-,21+/m0/s1
InChIKeyGEHZUKPMCSYNDD-LEWJYISDSA-N
MW557.69 g/mol
LogP5.66
Rot. Bonds9

About 2-[7-cyclopentyl-1-[(3R,5S)-5-ethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid

2-[7-cyclopentyl-1-[(3R,5S)-5-ethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid (PubChem CID 130305526) has the molecular formula C29H36FN3O5S and a molecular weight of 557.69 g/mol. Its IUPAC name is 2-[7-cyclopentyl-1-[(3R,5S)-5-ethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-cyclopentyl-1-[(3R,5S)-5-ethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
PubChem CID130305526
Molecular FormulaC29H36FN3O5S
Molecular Weight557.69 g/mol
Exact Mass557.24
IUPAC Name2-[7-cyclopentyl-1-[(3R,5S)-5-ethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
SMILESCC[C@H]1C[C@@H](n2nc(CC(=O)O)c3ccc(F)c(C4CCCC4)c32)CN1S(=O)(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C29H36FN3O5S/c1-4-20-15-21(17-32(20)39(36,37)23-11-9-22(10-12-23)38-18(2)3)33-29-24(26(31-33)16-27(34)35)13-14-25(30)28(29)19-7-5-6-8-19/h9-14,18-21H,4-8,15-17H2,1-3H3,(H,34,35)/t20-,21+/m0/s1
InChIKeyGEHZUKPMCSYNDD-LEWJYISDSA-N
XLogP5.66
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-cyclopentyl-1-[(3R,5S)-5-ethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
The IUPAC name of 2-[7-cyclopentyl-1-[(3R,5S)-5-ethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid (CID 130305526) is 2-[7-cyclopentyl-1-[(3R,5S)-5-ethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-cyclopentyl-1-[(3R,5S)-5-ethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
The canonical SMILES for 2-[7-cyclopentyl-1-[(3R,5S)-5-ethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid is CC[C@H]1C[C@@H](n2nc(CC(=O)O)c3ccc(F)c(C4CCCC4)c32)CN1S(=O)(=O)c1ccc(OC(C)C)cc1.
What is the InChIKey of 2-[7-cyclopentyl-1-[(3R,5S)-5-ethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
The InChIKey is GEHZUKPMCSYNDD-LEWJYISDSA-N. The full InChI is InChI=1S/C29H36FN3O5S/c1-4-20-15-21(17-32(20)39(36,37)23-11-9-22(10-12-23)38-18(2)3)33-29-24(26(31-33)16-27(34)35)13-14-25(30)28(29)19-7-5-6-8-19/h9-14,18-21H,4-8,15-17H2,1-3H3,(H,34,35)/t20-,21+/m0/s1.
What are the key properties of 2-[7-cyclopentyl-1-[(3R,5S)-5-ethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
2-[7-cyclopentyl-1-[(3R,5S)-5-ethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid has a molecular weight of 557.69 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-cyclopentyl-1-[(3R,5S)-5-ethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid is sourced from PubChem (CID 130305526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).