oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]oxane-4-carboxamide

C38H36F6N12O5 — CID 159980930

IUPACoxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]oxane-4-carboxamide
SMILESNc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1)C1CCOCC1.O=C(O)C1CCOCC1
InChIInChI=1S/C19H17F3N6O2.C13H9F3N6.C6H10O3/c20-19(21,22)15-10-14(13-2-1-7-23-11-13)27-28(15)17-4-3-16(25-26-17)24-18(29)12-5-8-30-9-6-12;14-13(15,16)10-6-9(8-2-1-5-18-7-8)21-22(10)12-4-3-11(17)19-20-12;7-6(8)5-1-3-9-4-2-5/h1-4,7,10-12H,5-6,8-9H2,(H,24,25,29);1-7H,(H2,17,19);5H,1-4H2,(H,7,8)
InChIKeyOFTJOSLNJFGVPJ-UHFFFAOYSA-N
MW854.77 g/mol
LogP5.93
Rot. Bonds7

About oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]oxane-4-carboxamide

oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]oxane-4-carboxamide (PubChem CID 159980930) has the molecular formula C38H36F6N12O5 and a molecular weight of 854.77 g/mol. Its IUPAC name is oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound Nameoxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]oxane-4-carboxamide
PubChem CID159980930
Molecular FormulaC38H36F6N12O5
Molecular Weight854.77 g/mol
Exact Mass854.28
IUPAC Nameoxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]oxane-4-carboxamide
SMILESNc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1)C1CCOCC1.O=C(O)C1CCOCC1
InChIInChI=1S/C19H17F3N6O2.C13H9F3N6.C6H10O3/c20-19(21,22)15-10-14(13-2-1-7-23-11-13)27-28(15)17-4-3-16(25-26-17)24-18(29)12-5-8-30-9-6-12;14-13(15,16)10-6-9(8-2-1-5-18-7-8)21-22(10)12-4-3-11(17)19-20-12;7-6(8)5-1-3-9-4-2-5/h1-4,7,10-12H,5-6,8-9H2,(H,24,25,29);1-7H,(H2,17,19);5H,1-4H2,(H,7,8)
InChIKeyOFTJOSLNJFGVPJ-UHFFFAOYSA-N
XLogP5.93
TPSA223.86 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.77
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]oxane-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

Tetrahydro-pyran-4-carboxylic Acid [6-(3-pyridin-3-yl-5-trifluoromethyl-pyrazol-1-yl)-pyridazin-3-yl]-amide
CID 57861496
oxalyl dichloride;oxane-4-carbonyl chloride;oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]oxane-4-carboxamide
CID 157083755
Ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylic acid
CID 159180455
tert-butyl 3-carbonochloridoylpiperidine-1-carboxylate;tert-butyl 3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;oxalyl dichloride;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]piperidine-3-carboxamide
CID 160015091
1-(2-ethoxyethyl)-6-oxopyridine-3-carbonyl chloride;1-(2-ethoxyethyl)-6-oxopyridine-3-carboxylic acid;1-(2-ethoxyethyl)-6-oxo-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]pyridine-3-carboxamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine
CID 160758601
Ethyl 1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid
CID 161407758
deuterio(iodo)methane;5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-amine;N-[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide;4-piperidin-1-ylbutanoic acid
CID 159951636
[(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-(oxan-4-yl)methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine;oxane-4-carboxylic acid
CID 161400847
3-(2,5-difluorophenyl)propanoic acid;3-(2,5-difluorophenyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]propanamide;1-(pyridin-4-ylmethyl)pyrazol-3-amine
CID 164095193

Frequently Asked Questions

What is the IUPAC name of oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]oxane-4-carboxamide?
The IUPAC name of oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]oxane-4-carboxamide (CID 159980930) is oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]oxane-4-carboxamide.
What is the SMILES notation for oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]oxane-4-carboxamide?
The canonical SMILES for oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]oxane-4-carboxamide is Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1)C1CCOCC1.O=C(O)C1CCOCC1.
What is the InChIKey of oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]oxane-4-carboxamide?
The InChIKey is OFTJOSLNJFGVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2.C13H9F3N6.C6H10O3/c20-19(21,22)15-10-14(13-2-1-7-23-11-13)27-28(15)17-4-3-16(25-26-17)24-18(29)12-5-8-30-9-6-12;14-13(15,16)10-6-9(8-2-1-5-18-7-8)21-22(10)12-4-3-11(17)19-20-12;7-6(8)5-1-3-9-4-2-5/h1-4,7,10-12H,5-6,8-9H2,(H,24,25,29);1-7H,(H2,17,19);5H,1-4H2,(H,7,8).
What are the key properties of oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]oxane-4-carboxamide?
oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]oxane-4-carboxamide has a molecular weight of 854.77 g/mol, XLogP of 5.93, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 159980930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).