3-[1-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C21H25F4N7O2 — CID 171648259

IUPAC3-[1-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C(CCN1CCCC(c2cc(C(F)(F)F)c(=O)[nH]n2)C1)N1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C21H25F4N7O2/c22-15-11-26-20(27-12-15)32-8-6-31(7-9-32)18(33)3-5-30-4-1-2-14(13-30)17-10-16(21(23,24)25)19(34)29-28-17/h10-12,14H,1-9,13H2,(H,29,34)
InChIKeyPPUSRVXRLIPDPR-UHFFFAOYSA-N
MW483.47 g/mol
LogP1.64
Rot. Bonds5

About 3-[1-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-[1-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171648259) has the molecular formula C21H25F4N7O2 and a molecular weight of 483.47 g/mol. Its IUPAC name is 3-[1-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[1-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID171648259
Molecular FormulaC21H25F4N7O2
Molecular Weight483.47 g/mol
Exact Mass483.20
IUPAC Name3-[1-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C(CCN1CCCC(c2cc(C(F)(F)F)c(=O)[nH]n2)C1)N1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C21H25F4N7O2/c22-15-11-26-20(27-12-15)32-8-6-31(7-9-32)18(33)3-5-30-4-1-2-14(13-30)17-10-16(21(23,24)25)19(34)29-28-17/h10-12,14H,1-9,13H2,(H,29,34)
InChIKeyPPUSRVXRLIPDPR-UHFFFAOYSA-N
XLogP1.64
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-[1-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171648259) is 3-[1-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-[1-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-[1-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(CCN1CCCC(c2cc(C(F)(F)F)c(=O)[nH]n2)C1)N1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of 3-[1-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is PPUSRVXRLIPDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N7O2/c22-15-11-26-20(27-12-15)32-8-6-31(7-9-32)18(33)3-5-30-4-1-2-14(13-30)17-10-16(21(23,24)25)19(34)29-28-17/h10-12,14H,1-9,13H2,(H,29,34).
What are the key properties of 3-[1-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-[1-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 483.47 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl]piperidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171648259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).