5-chloro-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one

C19H21ClF3N7O2 — CID 171648310

IUPAC5-chloro-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one
SMILESO=C(CN1CCCC1c1cc(Cl)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H21ClF3N7O2/c20-13-8-14(26-27-17(13)32)15-2-1-3-30(15)11-16(31)28-4-6-29(7-5-28)18-24-9-12(10-25-18)19(21,22)23/h8-10,15H,1-7,11H2,(H,27,32)
InChIKeyLIEQKBUGRUAYBW-UHFFFAOYSA-N
MW471.87 g/mol
LogP1.72
Rot. Bonds4

About 5-chloro-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one

5-chloro-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one (PubChem CID 171648310) has the molecular formula C19H21ClF3N7O2 and a molecular weight of 471.87 g/mol. Its IUPAC name is 5-chloro-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one
PubChem CID171648310
Molecular FormulaC19H21ClF3N7O2
Molecular Weight471.87 g/mol
Exact Mass471.14
IUPAC Name5-chloro-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one
SMILESO=C(CN1CCCC1c1cc(Cl)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H21ClF3N7O2/c20-13-8-14(26-27-17(13)32)15-2-1-3-30(15)11-16(31)28-4-6-29(7-5-28)18-24-9-12(10-25-18)19(21,22)23/h8-10,15H,1-7,11H2,(H,27,32)
InChIKeyLIEQKBUGRUAYBW-UHFFFAOYSA-N
XLogP1.72
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.87
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one (CID 171648310) is 5-chloro-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one is O=C(CN1CCCC1c1cc(Cl)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 5-chloro-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one?
The InChIKey is LIEQKBUGRUAYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N7O2/c20-13-8-14(26-27-17(13)32)15-2-1-3-30(15)11-16(31)28-4-6-29(7-5-28)18-24-9-12(10-25-18)19(21,22)23/h8-10,15H,1-7,11H2,(H,27,32).
What are the key properties of 5-chloro-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one?
5-chloro-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one has a molecular weight of 471.87 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 171648310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).