5-[(2S)-2-[(2S,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one

C24H31F6N7O3 — CID 154825827

IUPAC5-[(2S)-2-[(2S,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2CCC[C@H]2[C@@H]2CC[C@H](CC(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)O2)C1C(F)(F)F
InChIInChI=1S/C24H31F6N7O3/c25-23(26,27)14-11-31-22(32-12-14)36-8-6-35(7-9-36)19(38)10-15-3-4-18(40-15)16-2-1-5-37(16)17-13-33-34-21(39)20(17)24(28,29)30/h11-12,15-18,20,33H,1-10,13H2,(H,34,39)/t15-,16+,17?,18+,20?/m1/s1
InChIKeyIPPSBOVQMOZLJJ-MJZATNSHSA-N
MW579.55 g/mol
LogP1.73
Rot. Bonds5

About 5-[(2S)-2-[(2S,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one

5-[(2S)-2-[(2S,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825827) has the molecular formula C24H31F6N7O3 and a molecular weight of 579.55 g/mol. Its IUPAC name is 5-[(2S)-2-[(2S,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[(2S)-2-[(2S,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825827
Molecular FormulaC24H31F6N7O3
Molecular Weight579.55 g/mol
Exact Mass579.24
IUPAC Name5-[(2S)-2-[(2S,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2CCC[C@H]2[C@@H]2CC[C@H](CC(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)O2)C1C(F)(F)F
InChIInChI=1S/C24H31F6N7O3/c25-23(26,27)14-11-31-22(32-12-14)36-8-6-35(7-9-36)19(38)10-15-3-4-18(40-15)16-2-1-5-37(16)17-13-33-34-21(39)20(17)24(28,29)30/h11-12,15-18,20,33H,1-10,13H2,(H,34,39)/t15-,16+,17?,18+,20?/m1/s1
InChIKeyIPPSBOVQMOZLJJ-MJZATNSHSA-N
XLogP1.73
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.55
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(2S)-2-[(2S,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10550105, Example 147A
CID 154825826
US10550105, Example 456
CID 154826129
US10550105, Example 457
CID 154826130
US10550105, Example 461
CID 154826134
US10550105, Example 482
CID 154826155
US10550105, Example 505
CID 154826178
US10550105, Example 561
CID 154826260
US10550105, Example 567A
CID 154826272
US10550105, Example 567B
CID 154826273
US10550105, Example 567C
CID 154826274
US10550105, Example 567D
CID 154826275
US10550105, Example 568A
CID 154826276

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[(2S,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[(2S)-2-[(2S,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154825827) is 5-[(2S)-2-[(2S,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[(2S)-2-[(2S,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[(2S)-2-[(2S,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(N2CCC[C@H]2[C@@H]2CC[C@H](CC(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)O2)C1C(F)(F)F.
What is the InChIKey of 5-[(2S)-2-[(2S,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is IPPSBOVQMOZLJJ-MJZATNSHSA-N. The full InChI is InChI=1S/C24H31F6N7O3/c25-23(26,27)14-11-31-22(32-12-14)36-8-6-35(7-9-36)19(38)10-15-3-4-18(40-15)16-2-1-5-37(16)17-13-33-34-21(39)20(17)24(28,29)30/h11-12,15-18,20,33H,1-10,13H2,(H,34,39)/t15-,16+,17?,18+,20?/m1/s1.
What are the key properties of 5-[(2S)-2-[(2S,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[(2S)-2-[(2S,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 579.55 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-[(2S,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).