2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid

C27H27FN4O5S — CID 90444668

About 2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90444668) has the molecular formula C27H27FN4O5S and a molecular weight of 538.60 g/mol. Its IUPAC name is 2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid
• PubChem CID: 90444668
• Molecular Formula: C27H27FN4O5S
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.17
• IUPAC Name: 2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid
• SMILES: CC(C)Oc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccc(F)cc43)CC2c2cccnc2)cc1
• InChI: InChI=1S/C27H27FN4O5S/c1-17(2)37-21-6-8-22(9-7-21)38(35,36)31-16-20(13-25(31)18-4-3-11-29-15-18)32-26-12-19(28)5-10-23(26)24(30-32)14-27(33)34/h3-12,15,17,20,25H,13-14,16H2,1-2H3,(H,33,34)/t20-,25?/m1/s1
• InChIKey: DHFBKIONSOEULQ-VGOKPJQXSA-N
• XLogP: 4.36
• TPSA: 114.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid?

The IUPAC name of 2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 90444668) is 2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

What is the SMILES notation for 2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid?

The canonical SMILES for 2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid is CC(C)Oc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccc(F)cc43)CC2c2cccnc2)cc1.

What is the InChIKey of 2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid?

The InChIKey is DHFBKIONSOEULQ-VGOKPJQXSA-N. The full InChI is InChI=1S/C27H27FN4O5S/c1-17(2)37-21-6-8-22(9-7-21)38(35,36)31-16-20(13-25(31)18-4-3-11-29-15-18)32-26-12-19(28)5-10-23(26)24(30-32)14-27(33)34/h3-12,15,17,20,25H,13-14,16H2,1-2H3,(H,33,34)/t20-,25?/m1/s1.

What are the key properties of 2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid?

2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 538.60 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90444668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).