[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-(4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl)amino]ethyl]carbamic acid

C23H24F3N9O4 — CID 146194348

About [2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-(4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl)amino]ethyl]carbamic acid

[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-(4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl)amino]ethyl]carbamic acid (PubChem CID 146194348) has the molecular formula C23H24F3N9O4 and a molecular weight of 547.50 g/mol. Its IUPAC name is [2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-(4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl)amino]ethyl]carbamic acid.

Molecular Properties

• Compound Name: [2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-(4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl)amino]ethyl]carbamic acid
• PubChem CID: 146194348
• Molecular Formula: C23H24F3N9O4
• Molecular Weight: 547.50 g/mol
• Exact Mass: 547.19
• IUPAC Name: [2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-(4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl)amino]ethyl]carbamic acid
• SMILES: Cc1nc(N(Cc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)C(=O)CNC(=O)O)nc2c1NC(=O)C(C)N2C
• InChI: InChI=1S/C23H24F3N9O4/c1-12-18-19(33(3)13(2)20(37)31-18)32-21(30-12)35(17(36)8-28-22(38)39)11-15-7-29-34(10-15)9-14-4-5-16(27-6-14)23(24,25)26/h4-7,10,13,28H,8-9,11H2,1-3H3,(H,31,37)(H,38,39)
• InChIKey: KURGUAGTKXGCKO-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 158.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-(4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl)amino]ethyl]carbamic acid?

The IUPAC name of [2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-(4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl)amino]ethyl]carbamic acid (CID 146194348) is [2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-(4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl)amino]ethyl]carbamic acid.

What is the SMILES notation for [2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-(4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl)amino]ethyl]carbamic acid?

The canonical SMILES for [2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-(4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl)amino]ethyl]carbamic acid is Cc1nc(N(Cc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)C(=O)CNC(=O)O)nc2c1NC(=O)C(C)N2C.

What is the InChIKey of [2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-(4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl)amino]ethyl]carbamic acid?

The InChIKey is KURGUAGTKXGCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N9O4/c1-12-18-19(33(3)13(2)20(37)31-18)32-21(30-12)35(17(36)8-28-22(38)39)11-15-7-29-34(10-15)9-14-4-5-16(27-6-14)23(24,25)26/h4-7,10,13,28H,8-9,11H2,1-3H3,(H,31,37)(H,38,39).

What are the key properties of [2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-(4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl)amino]ethyl]carbamic acid?

[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-(4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl)amino]ethyl]carbamic acid has a molecular weight of 547.50 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-(4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl)amino]ethyl]carbamic acid is sourced from PubChem (CID 146194348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).