3-[4-[(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one

C26H31F4N5O2 — CID 122193866

About 3-[4-[(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one

3-[4-[(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (PubChem CID 122193866) has the molecular formula C26H31F4N5O2 and a molecular weight of 521.56 g/mol. Its IUPAC name is 3-[4-[(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.

Molecular Properties

• Compound Name: 3-[4-[(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
• PubChem CID: 122193866
• Molecular Formula: C26H31F4N5O2
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.24
• IUPAC Name: 3-[4-[(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
• SMILES: CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccncc2)C(C)C)nn1
• InChI: InChI=1S/C26H31F4N5O2/c1-5-6-7-20(21(36)15-37-25-23(29)18(27)12-19(28)24(25)30)35-14-22(33-34-35)26(4,16(2)3)32-13-17-8-10-31-11-9-17/h8-12,14,16,20,32H,5-7,13,15H2,1-4H3/t20?,26-/m0/s1
• InChIKey: FSMFTHPDNIOSTO-GHZUAHJPSA-N
• XLogP: 5.27
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?

The IUPAC name of 3-[4-[(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (CID 122193866) is 3-[4-[(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.

What is the SMILES notation for 3-[4-[(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?

The canonical SMILES for 3-[4-[(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccncc2)C(C)C)nn1.

What is the InChIKey of 3-[4-[(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?

The InChIKey is FSMFTHPDNIOSTO-GHZUAHJPSA-N. The full InChI is InChI=1S/C26H31F4N5O2/c1-5-6-7-20(21(36)15-37-25-23(29)18(27)12-19(28)24(25)30)35-14-22(33-34-35)26(4,16(2)3)32-13-17-8-10-31-11-9-17/h8-12,14,16,20,32H,5-7,13,15H2,1-4H3/t20?,26-/m0/s1.

What are the key properties of 3-[4-[(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?

3-[4-[(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one has a molecular weight of 521.56 g/mol, XLogP of 5.27, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is sourced from PubChem (CID 122193866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).