4-[(Z)-[3-amino-6-(3-hydroxyoxetan-3-yl)-1H-pyrazin-2-ylidene]-[[(3S)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylamino]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C32H36F3N7O5 — CID 144510180

About 4-[(Z)-[3-amino-6-(3-hydroxyoxetan-3-yl)-1H-pyrazin-2-ylidene]-[[(3S)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylamino]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[(Z)-[3-amino-6-(3-hydroxyoxetan-3-yl)-1H-pyrazin-2-ylidene]-[[(3S)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylamino]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 144510180) has the molecular formula C32H36F3N7O5 and a molecular weight of 655.68 g/mol. Its IUPAC name is 4-[(Z)-[3-amino-6-(3-hydroxyoxetan-3-yl)-1H-pyrazin-2-ylidene]-[[(3S)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylamino]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[(Z)-[3-amino-6-(3-hydroxyoxetan-3-yl)-1H-pyrazin-2-ylidene]-[[(3S)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylamino]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 144510180
• Molecular Formula: C32H36F3N7O5
• Molecular Weight: 655.68 g/mol
• Exact Mass: 655.27
• IUPAC Name: 4-[(Z)-[3-amino-6-(3-hydroxyoxetan-3-yl)-1H-pyrazin-2-ylidene]-[[(3S)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylamino]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CC1(C(=O)N2CCC[C@@H](CN/C(=C3\NC(C4(O)COC4)=CN=C3N)c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)C2)COC1
• InChI: InChI=1S/C32H36F3N7O5/c1-30(15-46-16-30)29(44)42-10-2-3-19(14-42)12-38-25(26-27(36)39-13-23(40-26)31(45)17-47-18-31)20-4-6-21(7-5-20)28(43)41-24-11-22(8-9-37-24)32(33,34)35/h4-9,11,13,19,38,40,45H,2-3,10,12,14-18H2,1H3,(H2,36,39)(H,37,41,43)/b26-25-/t19-/m0/s1
• InChIKey: YORPYBRPSWBGKZ-FJLSXJCYSA-N
• XLogP: 2.45
• TPSA: 163.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.68
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-amino-6-(3-hydroxyoxetan-3-yl)-1H-pyrazin-2-ylidene]-[[(3S)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylamino]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[(Z)-[3-amino-6-(3-hydroxyoxetan-3-yl)-1H-pyrazin-2-ylidene]-[[(3S)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylamino]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 144510180) is 4-[(Z)-[3-amino-6-(3-hydroxyoxetan-3-yl)-1H-pyrazin-2-ylidene]-[[(3S)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylamino]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[(Z)-[3-amino-6-(3-hydroxyoxetan-3-yl)-1H-pyrazin-2-ylidene]-[[(3S)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylamino]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[(Z)-[3-amino-6-(3-hydroxyoxetan-3-yl)-1H-pyrazin-2-ylidene]-[[(3S)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylamino]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC1(C(=O)N2CCC[C@@H](CN/C(=C3\NC(C4(O)COC4)=CN=C3N)c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)C2)COC1.

What is the InChIKey of 4-[(Z)-[3-amino-6-(3-hydroxyoxetan-3-yl)-1H-pyrazin-2-ylidene]-[[(3S)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylamino]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is YORPYBRPSWBGKZ-FJLSXJCYSA-N. The full InChI is InChI=1S/C32H36F3N7O5/c1-30(15-46-16-30)29(44)42-10-2-3-19(14-42)12-38-25(26-27(36)39-13-23(40-26)31(45)17-47-18-31)20-4-6-21(7-5-20)28(43)41-24-11-22(8-9-37-24)32(33,34)35/h4-9,11,13,19,38,40,45H,2-3,10,12,14-18H2,1H3,(H2,36,39)(H,37,41,43)/b26-25-/t19-/m0/s1.

What are the key properties of 4-[(Z)-[3-amino-6-(3-hydroxyoxetan-3-yl)-1H-pyrazin-2-ylidene]-[[(3S)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylamino]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[(Z)-[3-amino-6-(3-hydroxyoxetan-3-yl)-1H-pyrazin-2-ylidene]-[[(3S)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylamino]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 655.68 g/mol, XLogP of 2.45, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[3-amino-6-(3-hydroxyoxetan-3-yl)-1H-pyrazin-2-ylidene]-[[(3S)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylamino]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 144510180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).