(4S,5R,6R)-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

C24H18F3N5O3S — CID 2315140

About (4S,5R,6R)-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

(4S,5R,6R)-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 2315140) has the molecular formula C24H18F3N5O3S and a molecular weight of 513.50 g/mol. Its IUPAC name is (4S,5R,6R)-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: (4S,5R,6R)-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
• PubChem CID: 2315140
• Molecular Formula: C24H18F3N5O3S
• Molecular Weight: 513.50 g/mol
• Exact Mass: 513.11
• IUPAC Name: (4S,5R,6R)-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
• SMILES: O=C1N[C@@H](c2cn(-c3ccccc3)nc2-c2cccs2)[C@@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1
• InChI: InChI=1S/C24H18F3N5O3S/c25-24(26,27)23(35)18(21(33)14-6-4-10-28-12-14)20(29-22(34)30-23)16-13-32(15-7-2-1-3-8-15)31-19(16)17-9-5-11-36-17/h1-13,18,20,35H,(H2,29,30,34)/t18-,20-,23-/m0/s1
• InChIKey: KZCRAUMJMJZTDD-LEDOBFOHSA-N
• XLogP: 4.10
• TPSA: 109.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.50
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?

The IUPAC name of (4S,5R,6R)-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 2315140) is (4S,5R,6R)-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

What is the SMILES notation for (4S,5R,6R)-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?

The canonical SMILES for (4S,5R,6R)-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1N[C@@H](c2cn(-c3ccccc3)nc2-c2cccs2)[C@@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1.

What is the InChIKey of (4S,5R,6R)-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?

The InChIKey is KZCRAUMJMJZTDD-LEDOBFOHSA-N. The full InChI is InChI=1S/C24H18F3N5O3S/c25-24(26,27)23(35)18(21(33)14-6-4-10-28-12-14)20(29-22(34)30-23)16-13-32(15-7-2-1-3-8-15)31-19(16)17-9-5-11-36-17/h1-13,18,20,35H,(H2,29,30,34)/t18-,20-,23-/m0/s1.

What are the key properties of (4S,5R,6R)-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?

(4S,5R,6R)-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 513.50 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6R)-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 2315140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).