[4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

C21H18F4N6O — CID 163385796

IUPAC[4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2ccc(C(F)(F)F)nn2)CC1
InChIInChI=1S/C21H18F4N6O/c22-20(12-14-3-4-17(30-29-14)21(23,24)25)6-10-31(11-7-20)19(32)15-2-1-8-27-18(15)16-5-9-26-13-28-16/h1-5,8-9,13H,6-7,10-12H2
InChIKeyWBLGRSSEBPFIKV-UHFFFAOYSA-N
MW446.41 g/mol
LogP3.53
Rot. Bonds4

About [4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

[4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (PubChem CID 163385796) has the molecular formula C21H18F4N6O and a molecular weight of 446.41 g/mol. Its IUPAC name is [4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
PubChem CID163385796
Molecular FormulaC21H18F4N6O
Molecular Weight446.41 g/mol
Exact Mass446.15
IUPAC Name[4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2ccc(C(F)(F)F)nn2)CC1
InChIInChI=1S/C21H18F4N6O/c22-20(12-14-3-4-17(30-29-14)21(23,24)25)6-10-31(11-7-20)19(32)15-2-1-8-27-18(15)16-5-9-26-13-28-16/h1-5,8-9,13H,6-7,10-12H2
InChIKeyWBLGRSSEBPFIKV-UHFFFAOYSA-N
XLogP3.53
TPSA84.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The IUPAC name of [4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (CID 163385796) is [4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.
What is the SMILES notation for [4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The canonical SMILES for [4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is O=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2ccc(C(F)(F)F)nn2)CC1.
What is the InChIKey of [4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The InChIKey is WBLGRSSEBPFIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O/c22-20(12-14-3-4-17(30-29-14)21(23,24)25)6-10-31(11-7-20)19(32)15-2-1-8-27-18(15)16-5-9-26-13-28-16/h1-5,8-9,13H,6-7,10-12H2.
What are the key properties of [4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
[4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone has a molecular weight of 446.41 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is sourced from PubChem (CID 163385796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).