5-amino-N,N-dideuterio-3-[4-[[[5-fluoro-2-(trideuteriomethoxy)benzoyl]amino]methyl]phenyl]-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide

C22H21F4N5O3 — CID 175785038

About 5-amino-N,N-dideuterio-3-[4-[[[5-fluoro-2-(trideuteriomethoxy)benzoyl]amino]methyl]phenyl]-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide

5-amino-N,N-dideuterio-3-[4-[[[5-fluoro-2-(trideuteriomethoxy)benzoyl]amino]methyl]phenyl]-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide (PubChem CID 175785038) has the molecular formula C22H21F4N5O3 and a molecular weight of 484.46 g/mol. Its IUPAC name is 5-amino-N,N-dideuterio-3-[4-[[[5-fluoro-2-(trideuteriomethoxy)benzoyl]amino]methyl]phenyl]-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N,N-dideuterio-3-[4-[[[5-fluoro-2-(trideuteriomethoxy)benzoyl]amino]methyl]phenyl]-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide
• PubChem CID: 175785038
• Molecular Formula: C22H21F4N5O3
• Molecular Weight: 484.46 g/mol
• Exact Mass: 484.19
• IUPAC Name: 5-amino-N,N-dideuterio-3-[4-[[[5-fluoro-2-(trideuteriomethoxy)benzoyl]amino]methyl]phenyl]-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide
• SMILES: [2H]N([2H])C(=O)c1c(-c2ccc(CNC(=O)c3cc(F)ccc3OC([2H])([2H])[2H])cc2)nn(C(C)C(F)(F)F)c1N
• InChI: InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/i2D3/hD2
• InChIKey: FWZAWAUZXYCBKZ-XVIHLLMDSA-N
• XLogP: 3.43
• TPSA: 125.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.46
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-amino-N,N-dideuterio-3-[4-[[[5-fluoro-2-(trideuteriomethoxy)benzoyl]amino]methyl]phenyl]-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide?

The IUPAC name of 5-amino-N,N-dideuterio-3-[4-[[[5-fluoro-2-(trideuteriomethoxy)benzoyl]amino]methyl]phenyl]-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide (CID 175785038) is 5-amino-N,N-dideuterio-3-[4-[[[5-fluoro-2-(trideuteriomethoxy)benzoyl]amino]methyl]phenyl]-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-N,N-dideuterio-3-[4-[[[5-fluoro-2-(trideuteriomethoxy)benzoyl]amino]methyl]phenyl]-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-N,N-dideuterio-3-[4-[[[5-fluoro-2-(trideuteriomethoxy)benzoyl]amino]methyl]phenyl]-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide is [2H]N([2H])C(=O)c1c(-c2ccc(CNC(=O)c3cc(F)ccc3OC([2H])([2H])[2H])cc2)nn(C(C)C(F)(F)F)c1N.

What is the InChIKey of 5-amino-N,N-dideuterio-3-[4-[[[5-fluoro-2-(trideuteriomethoxy)benzoyl]amino]methyl]phenyl]-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide?

The InChIKey is FWZAWAUZXYCBKZ-XVIHLLMDSA-N. The full InChI is InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/i2D3/hD2.

What are the key properties of 5-amino-N,N-dideuterio-3-[4-[[[5-fluoro-2-(trideuteriomethoxy)benzoyl]amino]methyl]phenyl]-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide?

5-amino-N,N-dideuterio-3-[4-[[[5-fluoro-2-(trideuteriomethoxy)benzoyl]amino]methyl]phenyl]-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide has a molecular weight of 484.46 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N,N-dideuterio-3-[4-[[[5-fluoro-2-(trideuteriomethoxy)benzoyl]amino]methyl]phenyl]-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 175785038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).