(2R,3R)-2-(2,4-difluorophenyl)-3-[4-[5-[methyl(3-morpholin-4-ylpropyl)amino]-2-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C29H40F2N8O2 — CID 68560316

About (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[5-[methyl(3-morpholin-4-ylpropyl)amino]-2-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-[4-[5-[methyl(3-morpholin-4-ylpropyl)amino]-2-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 68560316) has the molecular formula C29H40F2N8O2 and a molecular weight of 570.69 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[5-[methyl(3-morpholin-4-ylpropyl)amino]-2-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

• Compound Name: (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[5-[methyl(3-morpholin-4-ylpropyl)amino]-2-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• PubChem CID: 68560316
• Molecular Formula: C29H40F2N8O2
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.32
• IUPAC Name: (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[5-[methyl(3-morpholin-4-ylpropyl)amino]-2-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• SMILES: C[C@@H](N1CCN(c2ccc(N(C)CCCN3CCOCC3)cn2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C29H40F2N8O2/c1-23(29(40,20-39-22-32-21-34-39)26-6-4-24(30)18-27(26)31)37-10-12-38(13-11-37)28-7-5-25(19-33-28)35(2)8-3-9-36-14-16-41-17-15-36/h4-7,18-19,21-23,40H,3,8-17,20H2,1-2H3/t23-,29-/m1/s1
• InChIKey: JAIATPIUIVXMJF-RNWIMVQKSA-N
• XLogP: 2.21
• TPSA: 86.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[5-[methyl(3-morpholin-4-ylpropyl)amino]-2-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[5-[methyl(3-morpholin-4-ylpropyl)amino]-2-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 68560316) is (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[5-[methyl(3-morpholin-4-ylpropyl)amino]-2-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[5-[methyl(3-morpholin-4-ylpropyl)amino]-2-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[5-[methyl(3-morpholin-4-ylpropyl)amino]-2-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](N1CCN(c2ccc(N(C)CCCN3CCOCC3)cn2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[5-[methyl(3-morpholin-4-ylpropyl)amino]-2-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The InChIKey is JAIATPIUIVXMJF-RNWIMVQKSA-N. The full InChI is InChI=1S/C29H40F2N8O2/c1-23(29(40,20-39-22-32-21-34-39)26-6-4-24(30)18-27(26)31)37-10-12-38(13-11-37)28-7-5-25(19-33-28)35(2)8-3-9-36-14-16-41-17-15-36/h4-7,18-19,21-23,40H,3,8-17,20H2,1-2H3/t23-,29-/m1/s1.

What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[5-[methyl(3-morpholin-4-ylpropyl)amino]-2-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

(2R,3R)-2-(2,4-difluorophenyl)-3-[4-[5-[methyl(3-morpholin-4-ylpropyl)amino]-2-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 570.69 g/mol, XLogP of 2.21, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[5-[methyl(3-morpholin-4-ylpropyl)amino]-2-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 68560316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).