2-[6-fluoro-1-[(3R,4R)-4-(fluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid

C23H25F2N3O5S — CID 90273984

IUPAC2-[6-fluoro-1-[(3R,4R)-4-(fluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](CF)[C@@H](n3nc(CC(=O)O)c4ccc(F)cc43)C2)cc1
InChIInChI=1S/C23H25F2N3O5S/c1-14(2)33-17-4-6-18(7-5-17)34(31,32)27-12-15(11-24)22(13-27)28-21-9-16(25)3-8-19(21)20(26-28)10-23(29)30/h3-9,14-15,22H,10-13H2,1-2H3,(H,29,30)/t15-,22+/m1/s1
InChIKeyTTYDDSJQFSAXDD-QRQCRPRQSA-N
MW493.53 g/mol
LogP3.42
Rot. Bonds8

About 2-[6-fluoro-1-[(3R,4R)-4-(fluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[6-fluoro-1-[(3R,4R)-4-(fluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90273984) has the molecular formula C23H25F2N3O5S and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-[6-fluoro-1-[(3R,4R)-4-(fluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-1-[(3R,4R)-4-(fluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID90273984
Molecular FormulaC23H25F2N3O5S
Molecular Weight493.53 g/mol
Exact Mass493.15
IUPAC Name2-[6-fluoro-1-[(3R,4R)-4-(fluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](CF)[C@@H](n3nc(CC(=O)O)c4ccc(F)cc43)C2)cc1
InChIInChI=1S/C23H25F2N3O5S/c1-14(2)33-17-4-6-18(7-5-17)34(31,32)27-12-15(11-24)22(13-27)28-21-9-16(25)3-8-19(21)20(26-28)10-23(29)30/h3-9,14-15,22H,10-13H2,1-2H3,(H,29,30)/t15-,22+/m1/s1
InChIKeyTTYDDSJQFSAXDD-QRQCRPRQSA-N
XLogP3.42
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-1-[(3R,4R)-4-(fluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-1-[(3R,4R)-4-(fluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 90273984) is 2-[6-fluoro-1-[(3R,4R)-4-(fluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-1-[(3R,4R)-4-(fluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-1-[(3R,4R)-4-(fluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is CC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](CF)[C@@H](n3nc(CC(=O)O)c4ccc(F)cc43)C2)cc1.
What is the InChIKey of 2-[6-fluoro-1-[(3R,4R)-4-(fluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is TTYDDSJQFSAXDD-QRQCRPRQSA-N. The full InChI is InChI=1S/C23H25F2N3O5S/c1-14(2)33-17-4-6-18(7-5-17)34(31,32)27-12-15(11-24)22(13-27)28-21-9-16(25)3-8-19(21)20(26-28)10-23(29)30/h3-9,14-15,22H,10-13H2,1-2H3,(H,29,30)/t15-,22+/m1/s1.
What are the key properties of 2-[6-fluoro-1-[(3R,4R)-4-(fluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[6-fluoro-1-[(3R,4R)-4-(fluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 493.53 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-1-[(3R,4R)-4-(fluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90273984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).