5-[4-[5-[2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethoxy]-3-pyridinyl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

C50H43F6N13O5 — CID 143962173

About 5-[4-[5-[2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethoxy]-3-pyridinyl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

5-[4-[5-[2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethoxy]-3-pyridinyl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (PubChem CID 143962173) has the molecular formula C50H43F6N13O5 and a molecular weight of 1019.97 g/mol. Its IUPAC name is 5-[4-[5-[2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethoxy]-3-pyridinyl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[5-[2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethoxy]-3-pyridinyl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
• PubChem CID: 143962173
• Molecular Formula: C50H43F6N13O5
• Molecular Weight: 1019.97 g/mol
• Exact Mass: 1019.34
• IUPAC Name: 5-[4-[5-[2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethoxy]-3-pyridinyl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
• SMILES: COc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCC5)cc(C(F)(F)F)c4)cnc3CCOc3cncc(-c4cn(-c5cc(C(=O)Nc6ccc(OC)c(C(F)(F)F)c6)cnc5C)nn4)c3)nn2)c1
• InChI: InChI=1S/C50H43F6N13O5/c1-29-44(16-33(22-59-29)47(70)61-36-6-7-46(73-3)40(19-36)50(54,55)56)68-27-42(63-65-68)32-15-39(25-58-21-32)74-11-8-41-45(69-28-43(64-66-69)31-14-38(72-2)24-57-20-31)17-34(23-60-41)48(71)62-37-13-30(26-67-9-4-5-10-67)12-35(18-37)49(51,52)53/h6-7,12-25,27-28H,4-5,8-11,26H2,1-3H3,(H,61,70)(H,62,71)
• InChIKey: UHTKLTJYNWWNAA-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 202.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.97
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethoxy]-3-pyridinyl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?

The IUPAC name of 5-[4-[5-[2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethoxy]-3-pyridinyl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (CID 143962173) is 5-[4-[5-[2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethoxy]-3-pyridinyl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.

What is the SMILES notation for 5-[4-[5-[2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethoxy]-3-pyridinyl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?

The canonical SMILES for 5-[4-[5-[2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethoxy]-3-pyridinyl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is COc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCC5)cc(C(F)(F)F)c4)cnc3CCOc3cncc(-c4cn(-c5cc(C(=O)Nc6ccc(OC)c(C(F)(F)F)c6)cnc5C)nn4)c3)nn2)c1.

What is the InChIKey of 5-[4-[5-[2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethoxy]-3-pyridinyl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?

The InChIKey is UHTKLTJYNWWNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H43F6N13O5/c1-29-44(16-33(22-59-29)47(70)61-36-6-7-46(73-3)40(19-36)50(54,55)56)68-27-42(63-65-68)32-15-39(25-58-21-32)74-11-8-41-45(69-28-43(64-66-69)31-14-38(72-2)24-57-20-31)17-34(23-60-41)48(71)62-37-13-30(26-67-9-4-5-10-67)12-35(18-37)49(51,52)53/h6-7,12-25,27-28H,4-5,8-11,26H2,1-3H3,(H,61,70)(H,62,71).

What are the key properties of 5-[4-[5-[2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethoxy]-3-pyridinyl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?

5-[4-[5-[2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethoxy]-3-pyridinyl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 1019.97 g/mol, XLogP of 8.85, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[5-[2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethoxy]-3-pyridinyl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 143962173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).