(2R)-2-[[4-[(2-fluoropyridine-4-carbonyl)amino]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid

C23H19FN4O5S — CID 71734108

IUPAC(2R)-2-[[4-[(2-fluoropyridine-4-carbonyl)amino]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccnc(F)c1
InChIInChI=1S/C23H19FN4O5S/c24-21-12-14(9-10-25-21)22(29)27-16-5-7-17(8-6-16)34(32,33)28-20(23(30)31)11-15-13-26-19-4-2-1-3-18(15)19/h1-10,12-13,20,26,28H,11H2,(H,27,29)(H,30,31)/t20-/m1/s1
InChIKeyLABDSZDDNFHLIV-HXUWFJFHSA-N
MW482.49 g/mol
LogP2.93
Rot. Bonds8

About (2R)-2-[[4-[(2-fluoropyridine-4-carbonyl)amino]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[[4-[(2-fluoropyridine-4-carbonyl)amino]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 71734108) has the molecular formula C23H19FN4O5S and a molecular weight of 482.49 g/mol. Its IUPAC name is (2R)-2-[[4-[(2-fluoropyridine-4-carbonyl)amino]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[(2-fluoropyridine-4-carbonyl)amino]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID71734108
Molecular FormulaC23H19FN4O5S
Molecular Weight482.49 g/mol
Exact Mass482.11
IUPAC Name(2R)-2-[[4-[(2-fluoropyridine-4-carbonyl)amino]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccnc(F)c1
InChIInChI=1S/C23H19FN4O5S/c24-21-12-14(9-10-25-21)22(29)27-16-5-7-17(8-6-16)34(32,33)28-20(23(30)31)11-15-13-26-19-4-2-1-3-18(15)19/h1-10,12-13,20,26,28H,11H2,(H,27,29)(H,30,31)/t20-/m1/s1
InChIKeyLABDSZDDNFHLIV-HXUWFJFHSA-N
XLogP2.93
TPSA141.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(2-fluoropyridine-4-carbonyl)amino]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[4-[(2-fluoropyridine-4-carbonyl)amino]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (CID 71734108) is (2R)-2-[[4-[(2-fluoropyridine-4-carbonyl)amino]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[4-[(2-fluoropyridine-4-carbonyl)amino]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[4-[(2-fluoropyridine-4-carbonyl)amino]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccnc(F)c1.
What is the InChIKey of (2R)-2-[[4-[(2-fluoropyridine-4-carbonyl)amino]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is LABDSZDDNFHLIV-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H19FN4O5S/c24-21-12-14(9-10-25-21)22(29)27-16-5-7-17(8-6-16)34(32,33)28-20(23(30)31)11-15-13-26-19-4-2-1-3-18(15)19/h1-10,12-13,20,26,28H,11H2,(H,27,29)(H,30,31)/t20-/m1/s1.
What are the key properties of (2R)-2-[[4-[(2-fluoropyridine-4-carbonyl)amino]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[[4-[(2-fluoropyridine-4-carbonyl)amino]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 482.49 g/mol, XLogP of 2.93, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(2-fluoropyridine-4-carbonyl)amino]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 71734108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).