4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid

C24H26F3N4O4+ — CID 162764857

About 4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid

4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid (PubChem CID 162764857) has the molecular formula C24H26F3N4O4+ and a molecular weight of 491.49 g/mol. Its IUPAC name is 4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid
• PubChem CID: 162764857
• Molecular Formula: C24H26F3N4O4+
• Molecular Weight: 491.49 g/mol
• Exact Mass: 491.19
• IUPAC Name: 4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid
• SMILES: Cc1ccc(NC(=O)[N+]2=CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C(=O)O)nc(N2CCOCC2)c1
• InChI: 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/h2-3,5,10-12,16H,4,6-9,13-14H2,1H3,(H-,28,32,33,34)/p+1/t16-/m0/s1
• InChIKey: RDIYTEATJCAWSZ-INIZCTEOSA-O
• XLogP: 4.18
• TPSA: 94.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.49
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid?

The IUPAC name of 4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid (CID 162764857) is 4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid.

What is the SMILES notation for 4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid?

The canonical SMILES for 4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid is Cc1ccc(NC(=O)[N+]2=CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C(=O)O)nc(N2CCOCC2)c1.

What is the InChIKey of 4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid?

The InChIKey is RDIYTEATJCAWSZ-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/h2-3,5,10-12,16H,4,6-9,13-14H2,1H3,(H-,28,32,33,34)/p+1/t16-/m0/s1.

What are the key properties of 4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid?

4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid has a molecular weight of 491.49 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid is sourced from PubChem (CID 162764857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).