2-[6-fluoro-1-[(3R,4R)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid

C20H21FN4O5S — CID 90444611

IUPAC2-[6-fluoro-1-[(3R,4R)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(F)cc43)C2)nc1
InChIInChI=1S/C20H21FN4O5S/c1-12-10-24(31(28,29)19-6-4-14(30-2)9-22-19)11-18(12)25-17-7-13(21)3-5-15(17)16(23-25)8-20(26)27/h3-7,9,12,18H,8,10-11H2,1-2H3,(H,26,27)/t12-,18+/m1/s1
InChIKeyXJKUQLLRPSXABG-XIKOKIGWSA-N
MW448.48 g/mol
LogP2.09
Rot. Bonds6

About 2-[6-fluoro-1-[(3R,4R)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[6-fluoro-1-[(3R,4R)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90444611) has the molecular formula C20H21FN4O5S and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-[6-fluoro-1-[(3R,4R)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-1-[(3R,4R)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID90444611
Molecular FormulaC20H21FN4O5S
Molecular Weight448.48 g/mol
Exact Mass448.12
IUPAC Name2-[6-fluoro-1-[(3R,4R)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(F)cc43)C2)nc1
InChIInChI=1S/C20H21FN4O5S/c1-12-10-24(31(28,29)19-6-4-14(30-2)9-22-19)11-18(12)25-17-7-13(21)3-5-15(17)16(23-25)8-20(26)27/h3-7,9,12,18H,8,10-11H2,1-2H3,(H,26,27)/t12-,18+/m1/s1
InChIKeyXJKUQLLRPSXABG-XIKOKIGWSA-N
XLogP2.09
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-1-[(3R,4R)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-1-[(3R,4R)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 90444611) is 2-[6-fluoro-1-[(3R,4R)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-1-[(3R,4R)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-1-[(3R,4R)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid is COc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(F)cc43)C2)nc1.
What is the InChIKey of 2-[6-fluoro-1-[(3R,4R)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is XJKUQLLRPSXABG-XIKOKIGWSA-N. The full InChI is InChI=1S/C20H21FN4O5S/c1-12-10-24(31(28,29)19-6-4-14(30-2)9-22-19)11-18(12)25-17-7-13(21)3-5-15(17)16(23-25)8-20(26)27/h3-7,9,12,18H,8,10-11H2,1-2H3,(H,26,27)/t12-,18+/m1/s1.
What are the key properties of 2-[6-fluoro-1-[(3R,4R)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[6-fluoro-1-[(3R,4R)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 448.48 g/mol, XLogP of 2.09, 6 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,4R)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90444611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).