2-[1-[(3S,4S)-4-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid

C20H21FN4O5S — CID 90274112

About 2-[1-[(3S,4S)-4-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[1-[(3S,4S)-4-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90274112) has the molecular formula C20H21FN4O5S and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-[1-[(3S,4S)-4-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(3S,4S)-4-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
• PubChem CID: 90274112
• Molecular Formula: C20H21FN4O5S
• Molecular Weight: 448.48 g/mol
• Exact Mass: 448.12
• IUPAC Name: 2-[1-[(3S,4S)-4-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
• SMILES: COc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccccc43)[C@@](C)(F)C2)cn1
• InChI: InChI=1S/C20H21FN4O5S/c1-20(21)12-24(31(28,29)13-7-8-18(30-2)22-10-13)11-17(20)25-16-6-4-3-5-14(16)15(23-25)9-19(26)27/h3-8,10,17H,9,11-12H2,1-2H3,(H,26,27)/t17-,20-/m0/s1
• InChIKey: QDTREEMFYLAYSF-PXNSSMCTSA-N
• XLogP: 2.04
• TPSA: 114.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.48
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3S,4S)-4-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?

The IUPAC name of 2-[1-[(3S,4S)-4-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 90274112) is 2-[1-[(3S,4S)-4-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[(3S,4S)-4-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?

The canonical SMILES for 2-[1-[(3S,4S)-4-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid is COc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccccc43)[C@@](C)(F)C2)cn1.

What is the InChIKey of 2-[1-[(3S,4S)-4-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?

The InChIKey is QDTREEMFYLAYSF-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H21FN4O5S/c1-20(21)12-24(31(28,29)13-7-8-18(30-2)22-10-13)11-17(20)25-16-6-4-3-5-14(16)15(23-25)9-19(26)27/h3-8,10,17H,9,11-12H2,1-2H3,(H,26,27)/t17-,20-/m0/s1.

What are the key properties of 2-[1-[(3S,4S)-4-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?

2-[1-[(3S,4S)-4-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 448.48 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3S,4S)-4-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90274112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).