3-[1-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C20H21ClF4N6O2 — CID 171648197

IUPAC3-[1-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C(CN1CCCC1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(F)cc2Cl)CC1
InChIInChI=1S/C20H21ClF4N6O2/c21-14-8-12(22)10-26-18(14)30-6-4-29(5-7-30)17(32)11-31-3-1-2-16(31)15-9-13(20(23,24)25)19(33)28-27-15/h8-10,16H,1-7,11H2,(H,28,33)
InChIKeyGHGTXMZKXHYHBK-UHFFFAOYSA-N
MW488.87 g/mol
LogP2.46
Rot. Bonds4

About 3-[1-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-[1-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171648197) has the molecular formula C20H21ClF4N6O2 and a molecular weight of 488.87 g/mol. Its IUPAC name is 3-[1-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[1-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID171648197
Molecular FormulaC20H21ClF4N6O2
Molecular Weight488.87 g/mol
Exact Mass488.14
IUPAC Name3-[1-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C(CN1CCCC1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(F)cc2Cl)CC1
InChIInChI=1S/C20H21ClF4N6O2/c21-14-8-12(22)10-26-18(14)30-6-4-29(5-7-30)17(32)11-31-3-1-2-16(31)15-9-13(20(23,24)25)19(33)28-27-15/h8-10,16H,1-7,11H2,(H,28,33)
InChIKeyGHGTXMZKXHYHBK-UHFFFAOYSA-N
XLogP2.46
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.87
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-[1-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171648197) is 3-[1-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-[1-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-[1-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(CN1CCCC1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(F)cc2Cl)CC1.
What is the InChIKey of 3-[1-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is GHGTXMZKXHYHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF4N6O2/c21-14-8-12(22)10-26-18(14)30-6-4-29(5-7-30)17(32)11-31-3-1-2-16(31)15-9-13(20(23,24)25)19(33)28-27-15/h8-10,16H,1-7,11H2,(H,28,33).
What are the key properties of 3-[1-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-[1-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 488.87 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171648197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).