5-[(2S)-2-[(2S,5S)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one

C23H31ClF3N7O3 — CID 154825826

IUPAC5-[(2S)-2-[(2S,5S)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]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(Cl)cn4)CC3)O2)C1C(F)(F)F
InChIInChI=1S/C23H31ClF3N7O3/c24-14-11-28-22(29-12-14)33-8-6-32(7-9-33)19(35)10-15-3-4-18(37-15)16-2-1-5-34(16)17-13-30-31-21(36)20(17)23(25,26)27/h11-12,15-18,20,30H,1-10,13H2,(H,31,36)/t15-,16-,17?,18-,20?/m0/s1
InChIKeyQSMULUHFDLVRCV-BPYPNEQRSA-N
MW545.99 g/mol
LogP1.36
Rot. Bonds5

About 5-[(2S)-2-[(2S,5S)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one

5-[(2S)-2-[(2S,5S)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825826) has the molecular formula C23H31ClF3N7O3 and a molecular weight of 545.99 g/mol. Its IUPAC name is 5-[(2S)-2-[(2S,5S)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[(2S)-2-[(2S,5S)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825826
Molecular FormulaC23H31ClF3N7O3
Molecular Weight545.99 g/mol
Exact Mass545.21
IUPAC Name5-[(2S)-2-[(2S,5S)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]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(Cl)cn4)CC3)O2)C1C(F)(F)F
InChIInChI=1S/C23H31ClF3N7O3/c24-14-11-28-22(29-12-14)33-8-6-32(7-9-33)19(35)10-15-3-4-18(37-15)16-2-1-5-34(16)17-13-30-31-21(36)20(17)23(25,26)27/h11-12,15-18,20,30H,1-10,13H2,(H,31,36)/t15-,16-,17?,18-,20?/m0/s1
InChIKeyQSMULUHFDLVRCV-BPYPNEQRSA-N
XLogP1.36
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.99
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[(2S,5S)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[(2S)-2-[(2S,5S)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154825826) is 5-[(2S)-2-[(2S,5S)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[(2S)-2-[(2S,5S)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[(2S)-2-[(2S,5S)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]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(Cl)cn4)CC3)O2)C1C(F)(F)F.
What is the InChIKey of 5-[(2S)-2-[(2S,5S)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is QSMULUHFDLVRCV-BPYPNEQRSA-N. The full InChI is InChI=1S/C23H31ClF3N7O3/c24-14-11-28-22(29-12-14)33-8-6-32(7-9-33)19(35)10-15-3-4-18(37-15)16-2-1-5-34(16)17-13-30-31-21(36)20(17)23(25,26)27/h11-12,15-18,20,30H,1-10,13H2,(H,31,36)/t15-,16-,17?,18-,20?/m0/s1.
What are the key properties of 5-[(2S)-2-[(2S,5S)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[(2S)-2-[(2S,5S)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 545.99 g/mol, XLogP of 1.36, 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,5S)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).