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

C28H29FN4O6S — CID 90274099

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

2-[6-fluoro-1-[(3R,5R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-(pyridin-2-yloxymethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90274099) has the molecular formula C28H29FN4O6S and a molecular weight of 568.63 g/mol. Its IUPAC name is 2-[6-fluoro-1-[(3R,5R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-(pyridin-2-yloxymethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-fluoro-1-[(3R,5R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-(pyridin-2-yloxymethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid
• PubChem CID: 90274099
• Molecular Formula: C28H29FN4O6S
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.18
• IUPAC Name: 2-[6-fluoro-1-[(3R,5R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-(pyridin-2-yloxymethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid
• SMILES: CC(C)Oc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccc(F)cc43)C[C@@H]2COc2ccccn2)cc1
• InChI: InChI=1S/C28H29FN4O6S/c1-18(2)39-22-7-9-23(10-8-22)40(36,37)32-16-20(14-21(32)17-38-27-5-3-4-12-30-27)33-26-13-19(29)6-11-24(26)25(31-33)15-28(34)35/h3-13,18,20-21H,14-17H2,1-2H3,(H,34,35)/t20-,21-/m1/s1
• InChIKey: IBRHZSYQQMRUMJ-NHCUHLMSSA-N
• XLogP: 4.07
• TPSA: 123.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

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

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

The canonical SMILES for 2-[6-fluoro-1-[(3R,5R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-(pyridin-2-yloxymethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid is CC(C)Oc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccc(F)cc43)C[C@@H]2COc2ccccn2)cc1.

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

The InChIKey is IBRHZSYQQMRUMJ-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H29FN4O6S/c1-18(2)39-22-7-9-23(10-8-22)40(36,37)32-16-20(14-21(32)17-38-27-5-3-4-12-30-27)33-26-13-19(29)6-11-24(26)25(31-33)15-28(34)35/h3-13,18,20-21H,14-17H2,1-2H3,(H,34,35)/t20-,21-/m1/s1.

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

2-[6-fluoro-1-[(3R,5R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-(pyridin-2-yloxymethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 568.63 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-fluoro-1-[(3R,5R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-(pyridin-2-yloxymethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90274099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).