methyl 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclopropane-1-carboxylate

C19H17F3N6O2 — CID 118324588

About methyl 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclopropane-1-carboxylate

methyl 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclopropane-1-carboxylate (PubChem CID 118324588) has the molecular formula C19H17F3N6O2 and a molecular weight of 418.38 g/mol. Its IUPAC name is methyl 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclopropane-1-carboxylate
• PubChem CID: 118324588
• Molecular Formula: C19H17F3N6O2
• Molecular Weight: 418.38 g/mol
• Exact Mass: 418.14
• IUPAC Name: methyl 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclopropane-1-carboxylate
• SMILES: COC(=O)C1(n2cc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)nn2)CC1
• InChI: InChI=1S/C19H17F3N6O2/c1-11-7-13(14-10-28(27-26-14)18(4-5-18)17(29)30-2)24-16(8-11)25-15-9-12(3-6-23-15)19(20,21)22/h3,6-10H,4-5H2,1-2H3,(H,23,24,25)
• InChIKey: CVTDSTPUEZFWLO-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.38
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclopropane-1-carboxylate (CID 118324588) is methyl 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclopropane-1-carboxylate is COC(=O)C1(n2cc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)nn2)CC1.

What is the InChIKey of methyl 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclopropane-1-carboxylate?

The InChIKey is CVTDSTPUEZFWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2/c1-11-7-13(14-10-28(27-26-14)18(4-5-18)17(29)30-2)24-16(8-11)25-15-9-12(3-6-23-15)19(20,21)22/h3,6-10H,4-5H2,1-2H3,(H,23,24,25).

What are the key properties of methyl 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclopropane-1-carboxylate?

methyl 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclopropane-1-carboxylate has a molecular weight of 418.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118324588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).