1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C26H22F4N8O2 — CID 11181893

About 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11181893) has the molecular formula C26H22F4N8O2 and a molecular weight of 554.51 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 11181893
• Molecular Formula: C26H22F4N8O2
• Molecular Weight: 554.51 g/mol
• Exact Mass: 554.18
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-n4ccnc4CN4CCCC4)cc3F)cc12
• InChI: InChI=1S/C26H22F4N8O2/c27-18-12-15(37-10-7-32-23(37)14-36-8-1-2-9-36)3-5-19(18)33-25(39)20-13-22(26(28,29)30)34-38(20)16-4-6-21-17(11-16)24(31)35-40-21/h3-7,10-13H,1-2,8-9,14H2,(H2,31,35)(H,33,39)
• InChIKey: GONSXYIFCYXXJP-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.51
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11181893) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-n4ccnc4CN4CCCC4)cc3F)cc12.

What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is GONSXYIFCYXXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N8O2/c27-18-12-15(37-10-7-32-23(37)14-36-8-1-2-9-36)3-5-19(18)33-25(39)20-13-22(26(28,29)30)34-38(20)16-4-6-21-17(11-16)24(31)35-40-21/h3-7,10-13H,1-2,8-9,14H2,(H2,31,35)(H,33,39).

What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 554.51 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11181893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).