3,5-dichloro-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide

C18H12Cl2F4N4O3 — CID 121409824

About 3,5-dichloro-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide

3,5-dichloro-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide (PubChem CID 121409824) has the molecular formula C18H12Cl2F4N4O3 and a molecular weight of 479.22 g/mol. Its IUPAC name is 3,5-dichloro-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide
• PubChem CID: 121409824
• Molecular Formula: C18H12Cl2F4N4O3
• Molecular Weight: 479.22 g/mol
• Exact Mass: 478.02
• IUPAC Name: 3,5-dichloro-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide
• SMILES: C[C@@H](NC(=O)C(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1Cl)C(F)(F)F
• InChI: InChI=1S/C18H12Cl2F4N4O3/c1-7(18(22,23)24)26-17(31)14(29)11-12(19)13(28(2)15(11)20)16(30)27-9-3-4-10(21)8(5-9)6-25/h3-5,7H,1-2H3,(H,26,31)(H,27,30)/t7-/m1/s1
• InChIKey: CZKTVPOGTRPRTO-SSDOTTSWSA-N
• XLogP: 3.84
• TPSA: 103.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.22
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide?

The IUPAC name of 3,5-dichloro-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide (CID 121409824) is 3,5-dichloro-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide.

What is the SMILES notation for 3,5-dichloro-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide?

The canonical SMILES for 3,5-dichloro-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide is C[C@@H](NC(=O)C(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1Cl)C(F)(F)F.

What is the InChIKey of 3,5-dichloro-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide?

The InChIKey is CZKTVPOGTRPRTO-SSDOTTSWSA-N. The full InChI is InChI=1S/C18H12Cl2F4N4O3/c1-7(18(22,23)24)26-17(31)14(29)11-12(19)13(28(2)15(11)20)16(30)27-9-3-4-10(21)8(5-9)6-25/h3-5,7H,1-2H3,(H,26,31)(H,27,30)/t7-/m1/s1.

What are the key properties of 3,5-dichloro-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide?

3,5-dichloro-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide has a molecular weight of 479.22 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide is sourced from PubChem (CID 121409824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).