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

C20H22F5N7O2 — CID 171648279

IUPAC5-(difluoromethyl)-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(C(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H22F5N7O2/c21-17(22)13-8-14(28-29-18(13)34)15-2-1-3-32(15)11-16(33)30-4-6-31(7-5-30)19-26-9-12(10-27-19)20(23,24)25/h8-10,15,17H,1-7,11H2,(H,29,34)
InChIKeyRFWLTQMGSPQMOU-UHFFFAOYSA-N
MW487.43 g/mol
LogP2.00
Rot. Bonds5

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

5-(difluoromethyl)-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one (PubChem CID 171648279) has the molecular formula C20H22F5N7O2 and a molecular weight of 487.43 g/mol. Its IUPAC name is 5-(difluoromethyl)-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-(difluoromethyl)-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one
PubChem CID171648279
Molecular FormulaC20H22F5N7O2
Molecular Weight487.43 g/mol
Exact Mass487.18
IUPAC Name5-(difluoromethyl)-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(C(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H22F5N7O2/c21-17(22)13-8-14(28-29-18(13)34)15-2-1-3-32(15)11-16(33)30-4-6-31(7-5-30)19-26-9-12(10-27-19)20(23,24)25/h8-10,15,17H,1-7,11H2,(H,29,34)
InChIKeyRFWLTQMGSPQMOU-UHFFFAOYSA-N
XLogP2.00
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-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-(difluoromethyl)-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one (CID 171648279) is 5-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-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(C(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 5-(difluoromethyl)-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 RFWLTQMGSPQMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F5N7O2/c21-17(22)13-8-14(28-29-18(13)34)15-2-1-3-32(15)11-16(33)30-4-6-31(7-5-30)19-26-9-12(10-27-19)20(23,24)25/h8-10,15,17H,1-7,11H2,(H,29,34).
What are the key properties of 5-(difluoromethyl)-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one?
5-(difluoromethyl)-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 487.43 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-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 171648279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).