[1-(1-hydroxycyclobutyl)-3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C26H36F3N5O4 — CID 75150826

About [1-(1-hydroxycyclobutyl)-3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

[1-(1-hydroxycyclobutyl)-3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 75150826) has the molecular formula C26H36F3N5O4 and a molecular weight of 539.60 g/mol. Its IUPAC name is [1-(1-hydroxycyclobutyl)-3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [1-(1-hydroxycyclobutyl)-3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 75150826
• Molecular Formula: C26H36F3N5O4
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.27
• IUPAC Name: [1-(1-hydroxycyclobutyl)-3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
• SMILES: COC1COCCC1NC1CCC(C(=O)N2CC3CC2CN3c2cncc(C(F)(F)F)n2)(C2(O)CCC2)C1
• InChI: InChI=1S/C26H36F3N5O4/c1-37-20-15-38-8-4-19(20)31-16-3-7-24(10-16,25(36)5-2-6-25)23(35)34-14-17-9-18(34)13-33(17)22-12-30-11-21(32-22)26(27,28)29/h11-12,16-20,31,36H,2-10,13-15H2,1H3
• InChIKey: JGDRSHQRQQJAPK-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-(1-hydroxycyclobutyl)-3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

The IUPAC name of [1-(1-hydroxycyclobutyl)-3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 75150826) is [1-(1-hydroxycyclobutyl)-3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

What is the SMILES notation for [1-(1-hydroxycyclobutyl)-3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

The canonical SMILES for [1-(1-hydroxycyclobutyl)-3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is COC1COCCC1NC1CCC(C(=O)N2CC3CC2CN3c2cncc(C(F)(F)F)n2)(C2(O)CCC2)C1.

What is the InChIKey of [1-(1-hydroxycyclobutyl)-3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

The InChIKey is JGDRSHQRQQJAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N5O4/c1-37-20-15-38-8-4-19(20)31-16-3-7-24(10-16,25(36)5-2-6-25)23(35)34-14-17-9-18(34)13-33(17)22-12-30-11-21(32-22)26(27,28)29/h11-12,16-20,31,36H,2-10,13-15H2,1H3.

What are the key properties of [1-(1-hydroxycyclobutyl)-3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

[1-(1-hydroxycyclobutyl)-3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 539.60 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(1-hydroxycyclobutyl)-3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 75150826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).