[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate

C21H23F3N4O2 — CID 171852081

IUPAC[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3OC=O)c3c2CCC3)C1
InChIInChI=1S/C21H23F3N4O2/c1-28-9-3-4-14(11-28)25-20-16-6-2-5-15(16)19(26-27-20)17-8-7-13(21(22,23)24)10-18(17)30-12-29/h7-8,10,12,14H,2-6,9,11H2,1H3,(H,25,27)/t14-/m1/s1
InChIKeyFOUOEHSQCFNCGZ-CQSZACIVSA-N
MW420.44 g/mol
LogP3.69
Rot. Bonds5

About [2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate

[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate (PubChem CID 171852081) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is [2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate.

Molecular Properties

Compound Name[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate
PubChem CID171852081
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3OC=O)c3c2CCC3)C1
InChIInChI=1S/C21H23F3N4O2/c1-28-9-3-4-14(11-28)25-20-16-6-2-5-15(16)19(26-27-20)17-8-7-13(21(22,23)24)10-18(17)30-12-29/h7-8,10,12,14H,2-6,9,11H2,1H3,(H,25,27)/t14-/m1/s1
InChIKeyFOUOEHSQCFNCGZ-CQSZACIVSA-N
XLogP3.69
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(ethoxymethoxy)-4-methoxyphenyl]-N-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydrophthalazin-1-amine
CID 175368166
4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-1-amine
CID 171852287
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 170260018
2-[7-[(1-methylpiperidin-3-yl)amino]thieno[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166460017
2-[4-[(1-methylpiperidin-3-yl)amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
CID 170157149
1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine;formic acid
CID 175599265
formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide
CID 175599365
2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166518693
2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 170259637
[6-[2-methoxy-4-(trifluoromethyl)phenyl]-3-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-4-yl]methanesulfonamide
CID 178140390
3-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 167137603

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate?
The IUPAC name of [2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate (CID 171852081) is [2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate.
What is the SMILES notation for [2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate?
The canonical SMILES for [2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate is CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3OC=O)c3c2CCC3)C1.
What is the InChIKey of [2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate?
The InChIKey is FOUOEHSQCFNCGZ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-28-9-3-4-14(11-28)25-20-16-6-2-5-15(16)19(26-27-20)17-8-7-13(21(22,23)24)10-18(17)30-12-29/h7-8,10,12,14H,2-6,9,11H2,1H3,(H,25,27)/t14-/m1/s1.
What are the key properties of [2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate?
[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate has a molecular weight of 420.44 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate is sourced from PubChem (CID 171852081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).