2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

C23H24FN3O5S — CID 44612688

IUPAC2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCc1cc(S(=O)(=O)N(C)[C@@H]2CCCc3c2cnn3CC(=O)O)ccc1Oc1ccc(F)cc1
InChIInChI=1S/C23H24FN3O5S/c1-15-12-18(10-11-22(15)32-17-8-6-16(24)7-9-17)33(30,31)26(2)20-4-3-5-21-19(20)13-25-27(21)14-23(28)29/h6-13,20H,3-5,14H2,1-2H3,(H,28,29)/t20-/m1/s1
InChIKeyKNFUAZXHDSJSMJ-HXUWFJFHSA-N
MW473.53 g/mol
LogP3.91
Rot. Bonds7

About 2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44612688) has the molecular formula C23H24FN3O5S and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44612688
Molecular FormulaC23H24FN3O5S
Molecular Weight473.53 g/mol
Exact Mass473.14
IUPAC Name2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCc1cc(S(=O)(=O)N(C)[C@@H]2CCCc3c2cnn3CC(=O)O)ccc1Oc1ccc(F)cc1
InChIInChI=1S/C23H24FN3O5S/c1-15-12-18(10-11-22(15)32-17-8-6-16(24)7-9-17)33(30,31)26(2)20-4-3-5-21-19(20)13-25-27(21)14-23(28)29/h6-13,20H,3-5,14H2,1-2H3,(H,28,29)/t20-/m1/s1
InChIKeyKNFUAZXHDSJSMJ-HXUWFJFHSA-N
XLogP3.91
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44612688) is 2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is Cc1cc(S(=O)(=O)N(C)[C@@H]2CCCc3c2cnn3CC(=O)O)ccc1Oc1ccc(F)cc1.
What is the InChIKey of 2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is KNFUAZXHDSJSMJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24FN3O5S/c1-15-12-18(10-11-22(15)32-17-8-6-16(24)7-9-17)33(30,31)26(2)20-4-3-5-21-19(20)13-25-27(21)14-23(28)29/h6-13,20H,3-5,14H2,1-2H3,(H,28,29)/t20-/m1/s1.
What are the key properties of 2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 473.53 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44612688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).