4-[4-(3,4-difluorophenyl)-1,2-oxazol-5-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1H-pyrrole-2-carboxamide

C21H22F2N4O2 — CID 135469480

About 4-[4-(3,4-difluorophenyl)-1,2-oxazol-5-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1H-pyrrole-2-carboxamide

4-[4-(3,4-difluorophenyl)-1,2-oxazol-5-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 135469480) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is 4-[4-(3,4-difluorophenyl)-1,2-oxazol-5-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(3,4-difluorophenyl)-1,2-oxazol-5-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 135469480
• Molecular Formula: C21H22F2N4O2
• Molecular Weight: 400.43 g/mol
• Exact Mass: 400.17
• IUPAC Name: 4-[4-(3,4-difluorophenyl)-1,2-oxazol-5-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1H-pyrrole-2-carboxamide
• SMILES: CCN1CCCC1CNC(=O)c1cc(-c2oncc2-c2ccc(F)c(F)c2)c[nH]1
• InChI: InChI=1S/C21H22F2N4O2/c1-2-27-7-3-4-15(27)11-25-21(28)19-9-14(10-24-19)20-16(12-26-29-20)13-5-6-17(22)18(23)8-13/h5-6,8-10,12,15,24H,2-4,7,11H2,1H3,(H,25,28)
• InChIKey: RINSKOMMQKERDN-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 74.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.43
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-difluorophenyl)-1,2-oxazol-5-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of 4-[4-(3,4-difluorophenyl)-1,2-oxazol-5-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1H-pyrrole-2-carboxamide (CID 135469480) is 4-[4-(3,4-difluorophenyl)-1,2-oxazol-5-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for 4-[4-(3,4-difluorophenyl)-1,2-oxazol-5-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for 4-[4-(3,4-difluorophenyl)-1,2-oxazol-5-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1H-pyrrole-2-carboxamide is CCN1CCCC1CNC(=O)c1cc(-c2oncc2-c2ccc(F)c(F)c2)c[nH]1.

What is the InChIKey of 4-[4-(3,4-difluorophenyl)-1,2-oxazol-5-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1H-pyrrole-2-carboxamide?

The InChIKey is RINSKOMMQKERDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2/c1-2-27-7-3-4-15(27)11-25-21(28)19-9-14(10-24-19)20-16(12-26-29-20)13-5-6-17(22)18(23)8-13/h5-6,8-10,12,15,24H,2-4,7,11H2,1H3,(H,25,28).

What are the key properties of 4-[4-(3,4-difluorophenyl)-1,2-oxazol-5-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1H-pyrrole-2-carboxamide?

4-[4-(3,4-difluorophenyl)-1,2-oxazol-5-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 400.43 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,4-difluorophenyl)-1,2-oxazol-5-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135469480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).