4-[[5-chloro-2-fluoro-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylic acid

C25H31ClFN5O6 — CID 67545773

IUPAC4-[[5-chloro-2-fluoro-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCc1cc(C(=O)NNC(=O)c2cc(F)c(OCC3C(C)OC(C)(C)N3C(=O)O)cc2Cl)cc(NC(C)C)n1
InChIInChI=1S/C25H31ClFN5O6/c1-12(2)28-21-8-15(7-13(3)29-21)22(33)30-31-23(34)16-9-18(27)20(10-17(16)26)37-11-19-14(4)38-25(5,6)32(19)24(35)36/h7-10,12,14,19H,11H2,1-6H3,(H,28,29)(H,30,33)(H,31,34)(H,35,36)
InChIKeyMLTFBXYEJONBPW-UHFFFAOYSA-N
MW552.00 g/mol
LogP3.96
Rot. Bonds7

About 4-[[5-chloro-2-fluoro-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylic acid

4-[[5-chloro-2-fluoro-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 67545773) has the molecular formula C25H31ClFN5O6 and a molecular weight of 552.00 g/mol. Its IUPAC name is 4-[[5-chloro-2-fluoro-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[5-chloro-2-fluoro-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID67545773
Molecular FormulaC25H31ClFN5O6
Molecular Weight552.00 g/mol
Exact Mass551.19
IUPAC Name4-[[5-chloro-2-fluoro-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCc1cc(C(=O)NNC(=O)c2cc(F)c(OCC3C(C)OC(C)(C)N3C(=O)O)cc2Cl)cc(NC(C)C)n1
InChIInChI=1S/C25H31ClFN5O6/c1-12(2)28-21-8-15(7-13(3)29-21)22(33)30-31-23(34)16-9-18(27)20(10-17(16)26)37-11-19-14(4)38-25(5,6)32(19)24(35)36/h7-10,12,14,19H,11H2,1-6H3,(H,28,29)(H,30,33)(H,31,34)(H,35,36)
InChIKeyMLTFBXYEJONBPW-UHFFFAOYSA-N
XLogP3.96
TPSA142.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.00
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-fluoro-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of 4-[[5-chloro-2-fluoro-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylic acid (CID 67545773) is 4-[[5-chloro-2-fluoro-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for 4-[[5-chloro-2-fluoro-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for 4-[[5-chloro-2-fluoro-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylic acid is Cc1cc(C(=O)NNC(=O)c2cc(F)c(OCC3C(C)OC(C)(C)N3C(=O)O)cc2Cl)cc(NC(C)C)n1.
What is the InChIKey of 4-[[5-chloro-2-fluoro-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is MLTFBXYEJONBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN5O6/c1-12(2)28-21-8-15(7-13(3)29-21)22(33)30-31-23(34)16-9-18(27)20(10-17(16)26)37-11-19-14(4)38-25(5,6)32(19)24(35)36/h7-10,12,14,19H,11H2,1-6H3,(H,28,29)(H,30,33)(H,31,34)(H,35,36).
What are the key properties of 4-[[5-chloro-2-fluoro-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylic acid?
4-[[5-chloro-2-fluoro-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 552.00 g/mol, XLogP of 3.96, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-fluoro-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 67545773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).