5-amino-1-[1-(2,2-difluorocyclopropanecarbonyl)azetidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide

C26H25F3N6O4 — CID 163207901

About 5-amino-1-[1-(2,2-difluorocyclopropanecarbonyl)azetidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide

5-amino-1-[1-(2,2-difluorocyclopropanecarbonyl)azetidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (PubChem CID 163207901) has the molecular formula C26H25F3N6O4 and a molecular weight of 542.52 g/mol. Its IUPAC name is 5-amino-1-[1-(2,2-difluorocyclopropanecarbonyl)azetidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-[1-(2,2-difluorocyclopropanecarbonyl)azetidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
• PubChem CID: 163207901
• Molecular Formula: C26H25F3N6O4
• Molecular Weight: 542.52 g/mol
• Exact Mass: 542.19
• IUPAC Name: 5-amino-1-[1-(2,2-difluorocyclopropanecarbonyl)azetidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
• SMILES: COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CN(C(=O)C4CC4(F)F)C3)c(N)c2C(N)=O)cc1
• InChI: InChI=1S/C26H25F3N6O4/c1-39-19-7-6-15(27)8-17(19)24(37)32-10-13-2-4-14(5-3-13)21-20(23(31)36)22(30)35(33-21)16-11-34(12-16)25(38)18-9-26(18,28)29/h2-8,16,18H,9-12,30H2,1H3,(H2,31,36)(H,32,37)
• InChIKey: PJQJBNKIORMDRO-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 145.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.52
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[1-(2,2-difluorocyclopropanecarbonyl)azetidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?

The IUPAC name of 5-amino-1-[1-(2,2-difluorocyclopropanecarbonyl)azetidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (CID 163207901) is 5-amino-1-[1-(2,2-difluorocyclopropanecarbonyl)azetidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-1-[1-(2,2-difluorocyclopropanecarbonyl)azetidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-1-[1-(2,2-difluorocyclopropanecarbonyl)azetidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CN(C(=O)C4CC4(F)F)C3)c(N)c2C(N)=O)cc1.

What is the InChIKey of 5-amino-1-[1-(2,2-difluorocyclopropanecarbonyl)azetidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?

The InChIKey is PJQJBNKIORMDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O4/c1-39-19-7-6-15(27)8-17(19)24(37)32-10-13-2-4-14(5-3-13)21-20(23(31)36)22(30)35(33-21)16-11-34(12-16)25(38)18-9-26(18,28)29/h2-8,16,18H,9-12,30H2,1H3,(H2,31,36)(H,32,37).

What are the key properties of 5-amino-1-[1-(2,2-difluorocyclopropanecarbonyl)azetidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?

5-amino-1-[1-(2,2-difluorocyclopropanecarbonyl)azetidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 542.52 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[1-(2,2-difluorocyclopropanecarbonyl)azetidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 163207901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).