5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(2-pyrrolidin-2-ylphenyl)ethyl]-1,3-benzoxazole-6-sulfonamide

C24H22F2N4O4S — CID 74221608

IUPAC5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(2-pyrrolidin-2-ylphenyl)ethyl]-1,3-benzoxazole-6-sulfonamide
SMILESC[C@H](c1ccccc1C1CCCN1)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21
InChIInChI=1S/C24H22F2N4O4S/c1-14(15-6-2-3-7-16(15)18-8-5-11-27-18)30-19-12-17(25)21(13-20(19)34-24(30)31)35(32,33)29-23-10-4-9-22(26)28-23/h2-4,6-7,9-10,12-14,18,27H,5,8,11H2,1H3,(H,28,29)/t14-,18?/m1/s1
InChIKeyGTRXYXJWSDNIRG-IKJXHCRLSA-N
MW500.53 g/mol
LogP4.10
Rot. Bonds6

About 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(2-pyrrolidin-2-ylphenyl)ethyl]-1,3-benzoxazole-6-sulfonamide

5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(2-pyrrolidin-2-ylphenyl)ethyl]-1,3-benzoxazole-6-sulfonamide (PubChem CID 74221608) has the molecular formula C24H22F2N4O4S and a molecular weight of 500.53 g/mol. Its IUPAC name is 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(2-pyrrolidin-2-ylphenyl)ethyl]-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(2-pyrrolidin-2-ylphenyl)ethyl]-1,3-benzoxazole-6-sulfonamide
PubChem CID74221608
Molecular FormulaC24H22F2N4O4S
Molecular Weight500.53 g/mol
Exact Mass500.13
IUPAC Name5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(2-pyrrolidin-2-ylphenyl)ethyl]-1,3-benzoxazole-6-sulfonamide
SMILESC[C@H](c1ccccc1C1CCCN1)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21
InChIInChI=1S/C24H22F2N4O4S/c1-14(15-6-2-3-7-16(15)18-8-5-11-27-18)30-19-12-17(25)21(13-20(19)34-24(30)31)35(32,33)29-23-10-4-9-22(26)28-23/h2-4,6-7,9-10,12-14,18,27H,5,8,11H2,1H3,(H,28,29)/t14-,18?/m1/s1
InChIKeyGTRXYXJWSDNIRG-IKJXHCRLSA-N
XLogP4.10
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(2-pyrrolidin-2-ylphenyl)ethyl]-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(2-pyrrolidin-2-ylphenyl)ethyl]-1,3-benzoxazole-6-sulfonamide (CID 74221608) is 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(2-pyrrolidin-2-ylphenyl)ethyl]-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(2-pyrrolidin-2-ylphenyl)ethyl]-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(2-pyrrolidin-2-ylphenyl)ethyl]-1,3-benzoxazole-6-sulfonamide is C[C@H](c1ccccc1C1CCCN1)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21.
What is the InChIKey of 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(2-pyrrolidin-2-ylphenyl)ethyl]-1,3-benzoxazole-6-sulfonamide?
The InChIKey is GTRXYXJWSDNIRG-IKJXHCRLSA-N. The full InChI is InChI=1S/C24H22F2N4O4S/c1-14(15-6-2-3-7-16(15)18-8-5-11-27-18)30-19-12-17(25)21(13-20(19)34-24(30)31)35(32,33)29-23-10-4-9-22(26)28-23/h2-4,6-7,9-10,12-14,18,27H,5,8,11H2,1H3,(H,28,29)/t14-,18?/m1/s1.
What are the key properties of 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(2-pyrrolidin-2-ylphenyl)ethyl]-1,3-benzoxazole-6-sulfonamide?
5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(2-pyrrolidin-2-ylphenyl)ethyl]-1,3-benzoxazole-6-sulfonamide has a molecular weight of 500.53 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(2-pyrrolidin-2-ylphenyl)ethyl]-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 74221608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).