5-amino-1-[4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-3-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;ethane

C28H32F4N6O4 — CID 145332712

About 5-amino-1-[4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-3-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;ethane

5-amino-1-[4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-3-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;ethane (PubChem CID 145332712) has the molecular formula C28H32F4N6O4 and a molecular weight of 592.59 g/mol. Its IUPAC name is 5-amino-1-[4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-3-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;ethane.

Molecular Properties

• Compound Name: 5-amino-1-[4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-3-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;ethane
• PubChem CID: 145332712
• Molecular Formula: C28H32F4N6O4
• Molecular Weight: 592.59 g/mol
• Exact Mass: 592.24
• IUPAC Name: 5-amino-1-[4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-3-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;ethane
• SMILES: CC.COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CN(C4COC4)CC3(F)F)c(N)c2C(N)=O)cc1F
• InChI: InChI=1S/C26H26F4N6O4.C2H6/c1-39-19-5-4-15(27)7-17(19)25(38)33-8-14-3-2-13(6-18(14)28)22-21(24(32)37)23(31)36(34-22)20-9-35(12-26(20,29)30)16-10-40-11-16;1-2/h2-7,16,20H,8-12,31H2,1H3,(H2,32,37)(H,33,38);1-2H3
• InChIKey: OKCFXTQWLGDRJQ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 137.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.59
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-3-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;ethane?

The IUPAC name of 5-amino-1-[4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-3-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;ethane (CID 145332712) is 5-amino-1-[4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-3-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;ethane.

What is the SMILES notation for 5-amino-1-[4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-3-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;ethane?

The canonical SMILES for 5-amino-1-[4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-3-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;ethane is CC.COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CN(C4COC4)CC3(F)F)c(N)c2C(N)=O)cc1F.

What is the InChIKey of 5-amino-1-[4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-3-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;ethane?

The InChIKey is OKCFXTQWLGDRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N6O4.C2H6/c1-39-19-5-4-15(27)7-17(19)25(38)33-8-14-3-2-13(6-18(14)28)22-21(24(32)37)23(31)36(34-22)20-9-35(12-26(20,29)30)16-10-40-11-16;1-2/h2-7,16,20H,8-12,31H2,1H3,(H2,32,37)(H,33,38);1-2H3.

What are the key properties of 5-amino-1-[4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-3-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;ethane?

5-amino-1-[4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-3-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;ethane has a molecular weight of 592.59 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-3-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;ethane is sourced from PubChem (CID 145332712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).