6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]pyridine-2-carboxylic acid

C24H26F3N4O4+ — CID 162764838

IUPAC6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]pyridine-2-carboxylic acid
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C(=O)O)nc([N+]2=CCOCC2)c1
InChIInChI=1S/C24H25F3N4O4/c1-15-2-3-18(28-23(34)31-5-4-16(14-31)13-24(25,26)27)12-19(15)17-10-20(22(32)33)29-21(11-17)30-6-8-35-9-7-30/h2-3,6,10-12,16H,4-5,7-9,13-14H2,1H3,(H-,28,32,33,34)/p+1/t16-/m0/s1
InChIKeyJTNKPDMXRDJBJN-INIZCTEOSA-O
MW491.49 g/mol
LogP4.31
Rot. Bonds5

About 6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]pyridine-2-carboxylic acid

6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]pyridine-2-carboxylic acid (PubChem CID 162764838) has the molecular formula C24H26F3N4O4+ and a molecular weight of 491.49 g/mol. Its IUPAC name is 6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]pyridine-2-carboxylic acid
PubChem CID162764838
Molecular FormulaC24H26F3N4O4+
Molecular Weight491.49 g/mol
Exact Mass491.19
IUPAC Name6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]pyridine-2-carboxylic acid
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C(=O)O)nc([N+]2=CCOCC2)c1
InChIInChI=1S/C24H25F3N4O4/c1-15-2-3-18(28-23(34)31-5-4-16(14-31)13-24(25,26)27)12-19(15)17-10-20(22(32)33)29-21(11-17)30-6-8-35-9-7-30/h2-3,6,10-12,16H,4-5,7-9,13-14H2,1H3,(H-,28,32,33,34)/p+1/t16-/m0/s1
InChIKeyJTNKPDMXRDJBJN-INIZCTEOSA-O
XLogP4.31
TPSA94.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

US11407737, Example 21
CID 162764706
US11407737, Example 7
CID 162764788
US11407737, Example 19
CID 162764807
US11407737, Example 20
CID 162764846
US11407737, Example 18
CID 162764900
US11407737, Example 8
CID 162764962
US10167279, Example 304
CID 134609501
US10167279, Example 286
CID 134609666
US11407737, Example 60
CID 162764742
US11407737, Example 27
CID 162764771
US11407737, Example 3
CID 162764853
US11407737, Example 2
CID 162764862

Frequently Asked Questions

What is the IUPAC name of 6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]pyridine-2-carboxylic acid (CID 162764838) is 6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]pyridine-2-carboxylic acid is Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C(=O)O)nc([N+]2=CCOCC2)c1.
What is the InChIKey of 6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]pyridine-2-carboxylic acid?
The InChIKey is JTNKPDMXRDJBJN-INIZCTEOSA-O. The full InChI is InChI=1S/C24H25F3N4O4/c1-15-2-3-18(28-23(34)31-5-4-16(14-31)13-24(25,26)27)12-19(15)17-10-20(22(32)33)29-21(11-17)30-6-8-35-9-7-30/h2-3,6,10-12,16H,4-5,7-9,13-14H2,1H3,(H-,28,32,33,34)/p+1/t16-/m0/s1.
What are the key properties of 6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]pyridine-2-carboxylic acid?
6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]pyridine-2-carboxylic acid has a molecular weight of 491.49 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 162764838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).