1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxamide

C₂₂H₂₃F₃N₈O₂ — CID 118271525

About 1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxamide

1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxamide (PubChem CID 118271525) has the molecular formula C₂₂H₂₃F₃N₈O₂ and a molecular weight of 488.47 g/mol. Its IUPAC name is 1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 118271525
• Molecular Formula: C₂₂H₂₃F₃N₈O₂
• Molecular Weight: 488.47 g/mol
• Exact Mass: 488.19
• IUPAC Name: 1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn([C@H](C)C(=O)N3CCCC3C(N)=O)nn2)c1
• InChI: InChI=1S/C22H23F3N8O2/c1-12-8-15(28-19(9-12)29-18-10-14(5-6-27-18)22(23,24)25)16-11-33(31-30-16)13(2)21(35)32-7-3-4-17(32)20(26)34/h5-6,8-11,13,17H,3-4,7H2,1-2H3,(H2,26,34)(H,27,28,29)/t13-,17?/m1/s1
• InChIKey: SCKICLLVEMUBCG-FWJOYPJLSA-N
• XLogP: 2.84
• TPSA: 131.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.47
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxamide (CID 118271525) is 1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxamide is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn([C@H](C)C(=O)N3CCCC3C(N)=O)nn2)c1.

What is the InChIKey of 1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxamide?

The InChIKey is SCKICLLVEMUBCG-FWJOYPJLSA-N. The full InChI is InChI=1S/C22H23F3N8O2/c1-12-8-15(28-19(9-12)29-18-10-14(5-6-27-18)22(23,24)25)16-11-33(31-30-16)13(2)21(35)32-7-3-4-17(32)20(26)34/h5-6,8-11,13,17H,3-4,7H2,1-2H3,(H2,26,34)(H,27,28,29)/t13-,17?/m1/s1.

What are the key properties of 1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxamide?

1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 488.47 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118271525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118271525 — identifiers, structure, computed properties (public domain)

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