formamide;6-[2-methoxy-4-(trifluoromethyl)phenyl]-N,5-dimethyl-3-(piperidin-3-ylamino)pyridazine-4-carboxamide

C21H27F3N6O3 — CID 178140860

IUPACformamide;6-[2-methoxy-4-(trifluoromethyl)phenyl]-N,5-dimethyl-3-(piperidin-3-ylamino)pyridazine-4-carboxamide
SMILESCNC(=O)c1c(NC2CCCNC2)nnc(-c2ccc(C(F)(F)F)cc2OC)c1C.NC=O
InChIInChI=1S/C20H24F3N5O2.CH3NO/c1-11-16(19(29)24-2)18(26-13-5-4-8-25-10-13)28-27-17(11)14-7-6-12(20(21,22)23)9-15(14)30-3;2-1-3/h6-7,9,13,25H,4-5,8,10H2,1-3H3,(H,24,29)(H,26,28);1H,(H2,2,3)
InChIKeyVJBZQRXEADKIOQ-UHFFFAOYSA-N
MW468.48 g/mol
LogP2.10
Rot. Bonds5

About formamide;6-[2-methoxy-4-(trifluoromethyl)phenyl]-N,5-dimethyl-3-(piperidin-3-ylamino)pyridazine-4-carboxamide

formamide;6-[2-methoxy-4-(trifluoromethyl)phenyl]-N,5-dimethyl-3-(piperidin-3-ylamino)pyridazine-4-carboxamide (PubChem CID 178140860) has the molecular formula C21H27F3N6O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is formamide;6-[2-methoxy-4-(trifluoromethyl)phenyl]-N,5-dimethyl-3-(piperidin-3-ylamino)pyridazine-4-carboxamide.

Molecular Properties

Compound Nameformamide;6-[2-methoxy-4-(trifluoromethyl)phenyl]-N,5-dimethyl-3-(piperidin-3-ylamino)pyridazine-4-carboxamide
PubChem CID178140860
Molecular FormulaC21H27F3N6O3
Molecular Weight468.48 g/mol
Exact Mass468.21
IUPAC Nameformamide;6-[2-methoxy-4-(trifluoromethyl)phenyl]-N,5-dimethyl-3-(piperidin-3-ylamino)pyridazine-4-carboxamide
SMILESCNC(=O)c1c(NC2CCCNC2)nnc(-c2ccc(C(F)(F)F)cc2OC)c1C.NC=O
InChIInChI=1S/C20H24F3N5O2.CH3NO/c1-11-16(19(29)24-2)18(26-13-5-4-8-25-10-13)28-27-17(11)14-7-6-12(20(21,22)23)9-15(14)30-3;2-1-3/h6-7,9,13,25H,4-5,8,10H2,1-3H3,(H,24,29)(H,26,28);1H,(H2,2,3)
InChIKeyVJBZQRXEADKIOQ-UHFFFAOYSA-N
XLogP2.10
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid
CID 178140838
[2-[4-[[(3R)-azepan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate
CID 171852265
2-[8-methyl-4-[[(3R)-piperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852420
tert-butyl (3R)-3-[[4-(2-methoxy-4-methylphenyl)-7-(trifluoromethyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151325
methyl (2S,5R)-5-[[4-(aminomethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
CID 178140782
methyl 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carboxylate
CID 178140786
[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate
CID 171852081
4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethyl)phenyl]quinazoline-8-carboxamide
CID 66764088
N-[(3R)-1-[2-(difluoromethoxy)ethyl]piperidin-3-yl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;formic acid
CID 175849958
2-hydroxy-3-[4-methyl-6-[[(3R)-piperidin-3-yl]amino]pyridazin-3-yl]-6-(trifluoromethyl)benzoic acid
CID 178140922
4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118624570
2-[4-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852464

Frequently Asked Questions

What is the IUPAC name of formamide;6-[2-methoxy-4-(trifluoromethyl)phenyl]-N,5-dimethyl-3-(piperidin-3-ylamino)pyridazine-4-carboxamide?
The IUPAC name of formamide;6-[2-methoxy-4-(trifluoromethyl)phenyl]-N,5-dimethyl-3-(piperidin-3-ylamino)pyridazine-4-carboxamide (CID 178140860) is formamide;6-[2-methoxy-4-(trifluoromethyl)phenyl]-N,5-dimethyl-3-(piperidin-3-ylamino)pyridazine-4-carboxamide.
What is the SMILES notation for formamide;6-[2-methoxy-4-(trifluoromethyl)phenyl]-N,5-dimethyl-3-(piperidin-3-ylamino)pyridazine-4-carboxamide?
The canonical SMILES for formamide;6-[2-methoxy-4-(trifluoromethyl)phenyl]-N,5-dimethyl-3-(piperidin-3-ylamino)pyridazine-4-carboxamide is CNC(=O)c1c(NC2CCCNC2)nnc(-c2ccc(C(F)(F)F)cc2OC)c1C.NC=O.
What is the InChIKey of formamide;6-[2-methoxy-4-(trifluoromethyl)phenyl]-N,5-dimethyl-3-(piperidin-3-ylamino)pyridazine-4-carboxamide?
The InChIKey is VJBZQRXEADKIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O2.CH3NO/c1-11-16(19(29)24-2)18(26-13-5-4-8-25-10-13)28-27-17(11)14-7-6-12(20(21,22)23)9-15(14)30-3;2-1-3/h6-7,9,13,25H,4-5,8,10H2,1-3H3,(H,24,29)(H,26,28);1H,(H2,2,3).
What are the key properties of formamide;6-[2-methoxy-4-(trifluoromethyl)phenyl]-N,5-dimethyl-3-(piperidin-3-ylamino)pyridazine-4-carboxamide?
formamide;6-[2-methoxy-4-(trifluoromethyl)phenyl]-N,5-dimethyl-3-(piperidin-3-ylamino)pyridazine-4-carboxamide has a molecular weight of 468.48 g/mol, XLogP of 2.10, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formamide;6-[2-methoxy-4-(trifluoromethyl)phenyl]-N,5-dimethyl-3-(piperidin-3-ylamino)pyridazine-4-carboxamide is sourced from PubChem (CID 178140860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).