N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

C22H22FN5OS — CID 33093022

About N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 33093022) has the molecular formula C22H22FN5OS and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
• PubChem CID: 33093022
• Molecular Formula: C22H22FN5OS
• Molecular Weight: 423.52 g/mol
• Exact Mass: 423.15
• IUPAC Name: N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
• SMILES: CN(C)[C@H](CNC(=O)c1cnn(-c2ccccc2F)c1-n1cccc1)c1ccsc1
• InChI: InChI=1S/C22H22FN5OS/c1-26(2)20(16-9-12-30-15-16)14-24-21(29)17-13-25-28(19-8-4-3-7-18(19)23)22(17)27-10-5-6-11-27/h3-13,15,20H,14H2,1-2H3,(H,24,29)/t20-/m1/s1
• InChIKey: PAUQQDMWWAXKKS-HXUWFJFHSA-N
• XLogP: 3.90
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.52
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?

The IUPAC name of N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 33093022) is N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.

What is the SMILES notation for N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?

The canonical SMILES for N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is CN(C)[C@H](CNC(=O)c1cnn(-c2ccccc2F)c1-n1cccc1)c1ccsc1.

What is the InChIKey of N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?

The InChIKey is PAUQQDMWWAXKKS-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22FN5OS/c1-26(2)20(16-9-12-30-15-16)14-24-21(29)17-13-25-28(19-8-4-3-7-18(19)23)22(17)27-10-5-6-11-27/h3-13,15,20H,14H2,1-2H3,(H,24,29)/t20-/m1/s1.

What are the key properties of N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?

N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 33093022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).