[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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Related Compounds

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CID 90408860
PDE2 inhibitor 6
CID 129120905
2-Ethyl-9-methyl-13-[2-(pyrimidin-5-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470732
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid [4-(3,3-difluoro-pyrrolidine-1-carbonyl)-pyridin-3-yl]-amide
CID 54760567
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid [4-(3-oxo-piperazine-1-carbonyl)-pyridin-3-yl]-amide
CID 54760570
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid [4-(3,3-difluoro-azetidine-1-carbonyl)-pyridin-3-yl]-amide
CID 70116466
7-(Difluoromethyl)-5-(4-methylphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 1094006
[6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 73355150
[3-(18F)fluoro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-6-methyl-1-pyrimidin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 168283093
7-(Difluoromethyl)-5-phenyl-3-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 3601473
[5-(4-Fluorophenyl)-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinyl]-[2-(3-pyridinyl)-1-piperidinyl]methanone
CID 4917700
1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide
CID 46231352

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).