formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide

C22H23F3N6O3 — CID 175599365

IUPACformic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3C(N)=O)c3ccncc23)C1.O=CO
InChIInChI=1S/C21H21F3N6O.CH2O2/c1-30-8-2-3-13(11-30)27-20-17-10-26-7-6-15(17)18(28-29-20)14-5-4-12(21(22,23)24)9-16(14)19(25)31;2-1-3/h4-7,9-10,13H,2-3,8,11H2,1H3,(H2,25,31)(H,27,29);1H,(H,2,3)/t13-;/m1./s1
InChIKeyXTAHUXKBZYNTCU-BTQNPOSSSA-N
MW476.46 g/mol
LogP3.02
Rot. Bonds4

About formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide

formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide (PubChem CID 175599365) has the molecular formula C22H23F3N6O3 and a molecular weight of 476.46 g/mol. Its IUPAC name is formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Nameformic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide
PubChem CID175599365
Molecular FormulaC22H23F3N6O3
Molecular Weight476.46 g/mol
Exact Mass476.18
IUPAC Nameformic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3C(N)=O)c3ccncc23)C1.O=CO
InChIInChI=1S/C21H21F3N6O.CH2O2/c1-30-8-2-3-13(11-30)27-20-17-10-26-7-6-15(17)18(28-29-20)14-5-4-12(21(22,23)24)9-16(14)19(25)31;2-1-3/h4-7,9-10,13H,2-3,8,11H2,1H3,(H2,25,31)(H,27,29);1H,(H,2,3)/t13-;/m1./s1
InChIKeyXTAHUXKBZYNTCU-BTQNPOSSSA-N
XLogP3.02
TPSA134.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166518693
N-[(3R)-1-methylpiperidin-3-yl]-1-[2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
CID 171852633
1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine;formic acid
CID 175599267
N-[(3R)-1-methylpiperidin-3-yl]-1-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
CID 171852526
N-[(3R)-1-methylpiperidin-3-yl]-1-[4-methyl-2-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
CID 171852574
formic acid;5-methoxy-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 175599345
4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-1-amine
CID 171852287
1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
CID 171852341
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-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
1-(2,4-dimethylphenyl)-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
CID 171852703
2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852412

Frequently Asked Questions

What is the IUPAC name of formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide (CID 175599365) is formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide is CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3C(N)=O)c3ccncc23)C1.O=CO.
What is the InChIKey of formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is XTAHUXKBZYNTCU-BTQNPOSSSA-N. The full InChI is InChI=1S/C21H21F3N6O.CH2O2/c1-30-8-2-3-13(11-30)27-20-17-10-26-7-6-15(17)18(28-29-20)14-5-4-12(21(22,23)24)9-16(14)19(25)31;2-1-3/h4-7,9-10,13H,2-3,8,11H2,1H3,(H2,25,31)(H,27,29);1H,(H,2,3)/t13-;/m1./s1.
What are the key properties of formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide?
formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 476.46 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 175599365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).