2-[1-[(3R,5S)-1-(4-methoxyphenyl)sulfonyl-5-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid

C26H26N4O5S — CID 90274093

About 2-[1-[(3R,5S)-1-(4-methoxyphenyl)sulfonyl-5-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[1-[(3R,5S)-1-(4-methoxyphenyl)sulfonyl-5-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90274093) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-[1-[(3R,5S)-1-(4-methoxyphenyl)sulfonyl-5-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(3R,5S)-1-(4-methoxyphenyl)sulfonyl-5-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid
• PubChem CID: 90274093
• Molecular Formula: C26H26N4O5S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.16
• IUPAC Name: 2-[1-[(3R,5S)-1-(4-methoxyphenyl)sulfonyl-5-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid
• SMILES: COc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccccc43)C[C@H]2Cc2ccccn2)cc1
• InChI: InChI=1S/C26H26N4O5S/c1-35-21-9-11-22(12-10-21)36(33,34)29-17-20(15-19(29)14-18-6-4-5-13-27-18)30-25-8-3-2-7-23(25)24(28-30)16-26(31)32/h2-13,19-20H,14-17H2,1H3,(H,31,32)/t19-,20-/m1/s1
• InChIKey: VTKRRNXHGRHOGC-WOJBJXKFSA-N
• XLogP: 3.31
• TPSA: 114.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,5S)-1-(4-methoxyphenyl)sulfonyl-5-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid?

The IUPAC name of 2-[1-[(3R,5S)-1-(4-methoxyphenyl)sulfonyl-5-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 90274093) is 2-[1-[(3R,5S)-1-(4-methoxyphenyl)sulfonyl-5-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[(3R,5S)-1-(4-methoxyphenyl)sulfonyl-5-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid?

The canonical SMILES for 2-[1-[(3R,5S)-1-(4-methoxyphenyl)sulfonyl-5-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid is COc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccccc43)C[C@H]2Cc2ccccn2)cc1.

What is the InChIKey of 2-[1-[(3R,5S)-1-(4-methoxyphenyl)sulfonyl-5-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid?

The InChIKey is VTKRRNXHGRHOGC-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-35-21-9-11-22(12-10-21)36(33,34)29-17-20(15-19(29)14-18-6-4-5-13-27-18)30-25-8-3-2-7-23(25)24(28-30)16-26(31)32/h2-13,19-20H,14-17H2,1H3,(H,31,32)/t19-,20-/m1/s1.

What are the key properties of 2-[1-[(3R,5S)-1-(4-methoxyphenyl)sulfonyl-5-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid?

2-[1-[(3R,5S)-1-(4-methoxyphenyl)sulfonyl-5-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 506.58 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3R,5S)-1-(4-methoxyphenyl)sulfonyl-5-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90274093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).