2-[1-[(3R,4R)-4-(2,2-difluoroethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid

C24H26F3N3O5S — CID 90444510

IUPAC2-[1-[(3R,4R)-4-(2,2-difluoroethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](CC(F)F)[C@@H](n3nc(CC(=O)O)c4ccc(F)cc43)C2)cc1
InChIInChI=1S/C24H26F3N3O5S/c1-14(2)35-17-4-6-18(7-5-17)36(33,34)29-12-15(9-23(26)27)22(13-29)30-21-10-16(25)3-8-19(21)20(28-30)11-24(31)32/h3-8,10,14-15,22-23H,9,11-13H2,1-2H3,(H,31,32)/t15-,22+/m1/s1
InChIKeyFRZHQGZQIMTECL-QRQCRPRQSA-N
MW525.55 g/mol
LogP4.11
Rot. Bonds9

About 2-[1-[(3R,4R)-4-(2,2-difluoroethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid

2-[1-[(3R,4R)-4-(2,2-difluoroethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid (PubChem CID 90444510) has the molecular formula C24H26F3N3O5S and a molecular weight of 525.55 g/mol. Its IUPAC name is 2-[1-[(3R,4R)-4-(2,2-difluoroethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,4R)-4-(2,2-difluoroethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
PubChem CID90444510
Molecular FormulaC24H26F3N3O5S
Molecular Weight525.55 g/mol
Exact Mass525.15
IUPAC Name2-[1-[(3R,4R)-4-(2,2-difluoroethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](CC(F)F)[C@@H](n3nc(CC(=O)O)c4ccc(F)cc43)C2)cc1
InChIInChI=1S/C24H26F3N3O5S/c1-14(2)35-17-4-6-18(7-5-17)36(33,34)29-12-15(9-23(26)27)22(13-29)30-21-10-16(25)3-8-19(21)20(28-30)11-24(31)32/h3-8,10,14-15,22-23H,9,11-13H2,1-2H3,(H,31,32)/t15-,22+/m1/s1
InChIKeyFRZHQGZQIMTECL-QRQCRPRQSA-N
XLogP4.11
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-fluoro-1-[(3R,4R)-1-(4-propan-2-yloxyphenyl)sulfonyl-4-propylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444504
2-[6-fluoro-1-[(3R,5S)-5-isocyano-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 123597315
2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid
CID 90444576
2-[1-[(3R,5S)-5-[amino(methoxy)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
CID 90273980
2-[6-fluoro-1-[(3R,5R)-5-[(2-hydroxyphenoxy)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444646
2-[6-fluoro-1-[(3R,5R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-(pyridin-2-yloxymethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90274099
2-[6-fluoro-1-[(3R,4R)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444608
2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
CID 90444694
2-[6-chloro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444560
2-[1-[(3R,4S,5S)-1-(4-ethoxyphenyl)sulfonyl-5-(fluoromethyl)-4,5-dimethylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
CID 90444695
2-[1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444614
2-[6-(cyclopenta-1,3-dien-1-ylmethyl)-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 163750531

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,4R)-4-(2,2-difluoroethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,4R)-4-(2,2-difluoroethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid (CID 90444510) is 2-[1-[(3R,4R)-4-(2,2-difluoroethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,4R)-4-(2,2-difluoroethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,4R)-4-(2,2-difluoroethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid is CC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](CC(F)F)[C@@H](n3nc(CC(=O)O)c4ccc(F)cc43)C2)cc1.
What is the InChIKey of 2-[1-[(3R,4R)-4-(2,2-difluoroethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
The InChIKey is FRZHQGZQIMTECL-QRQCRPRQSA-N. The full InChI is InChI=1S/C24H26F3N3O5S/c1-14(2)35-17-4-6-18(7-5-17)36(33,34)29-12-15(9-23(26)27)22(13-29)30-21-10-16(25)3-8-19(21)20(28-30)11-24(31)32/h3-8,10,14-15,22-23H,9,11-13H2,1-2H3,(H,31,32)/t15-,22+/m1/s1.
What are the key properties of 2-[1-[(3R,4R)-4-(2,2-difluoroethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
2-[1-[(3R,4R)-4-(2,2-difluoroethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid has a molecular weight of 525.55 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R,4R)-4-(2,2-difluoroethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid is sourced from PubChem (CID 90444510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).