N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide

C27H27F4N7O2S — CID 25170191

About N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide

N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide (PubChem CID 25170191) has the molecular formula C27H27F4N7O2S and a molecular weight of 589.62 g/mol. Its IUPAC name is N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
• PubChem CID: 25170191
• Molecular Formula: C27H27F4N7O2S
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.19
• IUPAC Name: N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
• SMILES: CNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CN5CCC(F)C5)c4OC)ccc3C)nn2)s1
• InChI: InChI=1S/C27H27F4N7O2S/c1-15-4-5-16(9-22(15)38-14-21(35-36-38)23-11-33-26(32-2)41-23)25(39)34-20-10-18(27(29,30)31)8-17(24(20)40-3)12-37-7-6-19(28)13-37/h4-5,8-11,14,19H,6-7,12-13H2,1-3H3,(H,32,33)(H,34,39)
• InChIKey: XREFLQMBMYDCPC-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?

The IUPAC name of N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide (CID 25170191) is N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide.

What is the SMILES notation for N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?

The canonical SMILES for N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide is CNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CN5CCC(F)C5)c4OC)ccc3C)nn2)s1.

What is the InChIKey of N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?

The InChIKey is XREFLQMBMYDCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N7O2S/c1-15-4-5-16(9-22(15)38-14-21(35-36-38)23-11-33-26(32-2)41-23)25(39)34-20-10-18(27(29,30)31)8-17(24(20)40-3)12-37-7-6-19(28)13-37/h4-5,8-11,14,19H,6-7,12-13H2,1-3H3,(H,32,33)(H,34,39).

What are the key properties of N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?

N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide has a molecular weight of 589.62 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide is sourced from PubChem (CID 25170191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).