2-(2,4-difluorophenyl)-3-[4-[6-[methyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C29H40F2N8O2 — CID 25131417

IUPAC2-(2,4-difluorophenyl)-3-[4-[6-[methyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(N1CCN(c2ccc(N(C)CCCN3CCOCC3)nc2)CC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=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)25-5-7-28(33-19-25)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
InChIKeyBCYGLBTYVJJHCO-UHFFFAOYSA-N
MW570.69 g/mol
LogP2.21
Rot. Bonds11

About 2-(2,4-difluorophenyl)-3-[4-[6-[methyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

2-(2,4-difluorophenyl)-3-[4-[6-[methyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 25131417) has the molecular formula C29H40F2N8O2 and a molecular weight of 570.69 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-[4-[6-[methyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-3-[4-[6-[methyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID25131417
Molecular FormulaC29H40F2N8O2
Molecular Weight570.69 g/mol
Exact Mass570.32
IUPAC Name2-(2,4-difluorophenyl)-3-[4-[6-[methyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(N1CCN(c2ccc(N(C)CCCN3CCOCC3)nc2)CC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=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)25-5-7-28(33-19-25)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
InChIKeyBCYGLBTYVJJHCO-UHFFFAOYSA-N
XLogP2.21
TPSA86.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3-[4-[6-[methyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-3-[4-[6-[methyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 25131417) is 2-(2,4-difluorophenyl)-3-[4-[6-[methyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-3-[4-[6-[methyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-3-[4-[6-[methyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(N1CCN(c2ccc(N(C)CCCN3CCOCC3)nc2)CC1)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-3-[4-[6-[methyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is BCYGLBTYVJJHCO-UHFFFAOYSA-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)25-5-7-28(33-19-25)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.
What are the key properties of 2-(2,4-difluorophenyl)-3-[4-[6-[methyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
2-(2,4-difluorophenyl)-3-[4-[6-[methyl(3-morpholin-4-ylpropyl)amino]-3-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 2-(2,4-difluorophenyl)-3-[4-[6-[methyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 25131417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).