3-[(2R,4R)-4-(3-chlorophenoxy)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C27H26ClF6N7O3 — CID 167228930

IUPAC3-[(2R,4R)-4-(3-chlorophenoxy)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C(CC[C@@H]1C[C@@H](Oc2cccc(Cl)c2)CN1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C27H26ClF6N7O3/c28-17-2-1-3-19(10-17)44-20-11-18(41(15-20)22-12-21(27(32,33)34)24(43)38-37-22)4-5-23(42)39-6-8-40(9-7-39)25-35-13-16(14-36-25)26(29,30)31/h1-3,10,12-14,18,20H,4-9,11,15H2,(H,38,43)/t18-,20-/m1/s1
InChIKeyHISJVPLDLOXJOH-UYAOXDASSA-N
MW645.99 g/mol
LogP4.41
Rot. Bonds7

About 3-[(2R,4R)-4-(3-chlorophenoxy)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-[(2R,4R)-4-(3-chlorophenoxy)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 167228930) has the molecular formula C27H26ClF6N7O3 and a molecular weight of 645.99 g/mol. Its IUPAC name is 3-[(2R,4R)-4-(3-chlorophenoxy)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(2R,4R)-4-(3-chlorophenoxy)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID167228930
Molecular FormulaC27H26ClF6N7O3
Molecular Weight645.99 g/mol
Exact Mass645.17
IUPAC Name3-[(2R,4R)-4-(3-chlorophenoxy)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C(CC[C@@H]1C[C@@H](Oc2cccc(Cl)c2)CN1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C27H26ClF6N7O3/c28-17-2-1-3-19(10-17)44-20-11-18(41(15-20)22-12-21(27(32,33)34)24(43)38-37-22)4-5-23(42)39-6-8-40(9-7-39)25-35-13-16(14-36-25)26(29,30)31/h1-3,10,12-14,18,20H,4-9,11,15H2,(H,38,43)/t18-,20-/m1/s1
InChIKeyHISJVPLDLOXJOH-UYAOXDASSA-N
XLogP4.41
TPSA107.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.99
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(2R,4R)-4-(3-chlorophenoxy)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one with MolForge

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Related Compounds

3-[(2R,4S)-4-(4-fluorophenoxy)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167229105
3-[(2R,4S)-4-hydroxy-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167229131
3-[(2R,4R)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-4-pyrrolidin-1-ylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167228938
3-[(2S)-2-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167228854
3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171648207
3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167442908
3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493584
5-(trifluoromethyl)-3-[1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one
CID 171648313
2-[[(2R,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]pyrrolidin-2-yl]methyl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal
CID 167229208
3-[(2R)-2,3-dihydro-1H-indol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 175914475
3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-2-azabicyclo[2.1.1]hexan-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171648406
3-[[(3S)-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]morpholin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493690

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R)-4-(3-chlorophenoxy)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-[(2R,4R)-4-(3-chlorophenoxy)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 167228930) is 3-[(2R,4R)-4-(3-chlorophenoxy)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(2R,4R)-4-(3-chlorophenoxy)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-[(2R,4R)-4-(3-chlorophenoxy)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(CC[C@@H]1C[C@@H](Oc2cccc(Cl)c2)CN1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3-[(2R,4R)-4-(3-chlorophenoxy)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is HISJVPLDLOXJOH-UYAOXDASSA-N. The full InChI is InChI=1S/C27H26ClF6N7O3/c28-17-2-1-3-19(10-17)44-20-11-18(41(15-20)22-12-21(27(32,33)34)24(43)38-37-22)4-5-23(42)39-6-8-40(9-7-39)25-35-13-16(14-36-25)26(29,30)31/h1-3,10,12-14,18,20H,4-9,11,15H2,(H,38,43)/t18-,20-/m1/s1.
What are the key properties of 3-[(2R,4R)-4-(3-chlorophenoxy)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-[(2R,4R)-4-(3-chlorophenoxy)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 645.99 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4R)-4-(3-chlorophenoxy)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 167228930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).