ethyl 2-[(3R)-1-[6-[5-[[4-(3,3-difluorocyclobutyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate

C27H30F5N7O3 — CID 170742109

About ethyl 2-[(3R)-1-[6-[5-[[4-(3,3-difluorocyclobutyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate

ethyl 2-[(3R)-1-[6-[5-[[4-(3,3-difluorocyclobutyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate (PubChem CID 170742109) has the molecular formula C27H30F5N7O3 and a molecular weight of 595.57 g/mol. Its IUPAC name is ethyl 2-[(3R)-1-[6-[5-[[4-(3,3-difluorocyclobutyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(3R)-1-[6-[5-[[4-(3,3-difluorocyclobutyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
• PubChem CID: 170742109
• Molecular Formula: C27H30F5N7O3
• Molecular Weight: 595.57 g/mol
• Exact Mass: 595.23
• IUPAC Name: ethyl 2-[(3R)-1-[6-[5-[[4-(3,3-difluorocyclobutyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
• SMILES: CCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3COc3nccc(C4CC(F)(F)C4)n3)nc2C(F)(F)F)C1
• InChI: InChI=1S/C27H30F5N7O3/c1-3-41-22(40)11-16-5-4-10-39(14-16)20-7-6-19(34-24(20)27(30,31)32)23-21(38(2)37-36-23)15-42-25-33-9-8-18(35-25)17-12-26(28,29)13-17/h6-9,16-17H,3-5,10-15H2,1-2H3/t16-/m1/s1
• InChIKey: GEIRIGMRIMPJGJ-MRXNPFEDSA-N
• XLogP: 4.95
• TPSA: 108.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.57
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-1-[6-[5-[[4-(3,3-difluorocyclobutyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate?

The IUPAC name of ethyl 2-[(3R)-1-[6-[5-[[4-(3,3-difluorocyclobutyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate (CID 170742109) is ethyl 2-[(3R)-1-[6-[5-[[4-(3,3-difluorocyclobutyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate.

What is the SMILES notation for ethyl 2-[(3R)-1-[6-[5-[[4-(3,3-difluorocyclobutyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate?

The canonical SMILES for ethyl 2-[(3R)-1-[6-[5-[[4-(3,3-difluorocyclobutyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate is CCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3COc3nccc(C4CC(F)(F)C4)n3)nc2C(F)(F)F)C1.

What is the InChIKey of ethyl 2-[(3R)-1-[6-[5-[[4-(3,3-difluorocyclobutyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate?

The InChIKey is GEIRIGMRIMPJGJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H30F5N7O3/c1-3-41-22(40)11-16-5-4-10-39(14-16)20-7-6-19(34-24(20)27(30,31)32)23-21(38(2)37-36-23)15-42-25-33-9-8-18(35-25)17-12-26(28,29)13-17/h6-9,16-17H,3-5,10-15H2,1-2H3/t16-/m1/s1.

What are the key properties of ethyl 2-[(3R)-1-[6-[5-[[4-(3,3-difluorocyclobutyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate?

ethyl 2-[(3R)-1-[6-[5-[[4-(3,3-difluorocyclobutyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 595.57 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3R)-1-[6-[5-[[4-(3,3-difluorocyclobutyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 170742109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).