methyl 6-[[(2R,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridazine-3-carboxylate

C17H18F2N4O2 — CID 100693245

IUPACmethyl 6-[[(2R,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N[C@@H]2CCN(C)[C@@H]2c2ccc(F)c(F)c2)nn1
InChIInChI=1S/C17H18F2N4O2/c1-23-8-7-13(16(23)10-3-4-11(18)12(19)9-10)20-15-6-5-14(21-22-15)17(24)25-2/h3-6,9,13,16H,7-8H2,1-2H3,(H,20,22)/t13-,16-/m1/s1
InChIKeyDIVCYKUQQIIQHE-CZUORRHYSA-N
MW348.35 g/mol
LogP2.40
Rot. Bonds4

About methyl 6-[[(2R,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridazine-3-carboxylate

methyl 6-[[(2R,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridazine-3-carboxylate (PubChem CID 100693245) has the molecular formula C17H18F2N4O2 and a molecular weight of 348.35 g/mol. Its IUPAC name is methyl 6-[[(2R,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(2R,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridazine-3-carboxylate
PubChem CID100693245
Molecular FormulaC17H18F2N4O2
Molecular Weight348.35 g/mol
Exact Mass348.14
IUPAC Namemethyl 6-[[(2R,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N[C@@H]2CCN(C)[C@@H]2c2ccc(F)c(F)c2)nn1
InChIInChI=1S/C17H18F2N4O2/c1-23-8-7-13(16(23)10-3-4-11(18)12(19)9-10)20-15-6-5-14(21-22-15)17(24)25-2/h3-6,9,13,16H,7-8H2,1-2H3,(H,20,22)/t13-,16-/m1/s1
InChIKeyDIVCYKUQQIIQHE-CZUORRHYSA-N
XLogP2.40
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-[[(2R,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridazine-3-carboxylate with MolForge

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Related Compounds

N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]tetrazolo[1,5-b]pyridazin-6-amine
CID 124868498
N-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-5-fluoropyrimidin-2-amine
CID 75496679
methyl 6-[[2-(4-fluorophenyl)cyclopentyl]amino]pyridazine-3-carboxylate
CID 133353653
N-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]thiophene-2-carboxamide
CID 75394866
methyl 6-(cyclopropylamino)pyridazine-3-carboxylate
CID 60792451
N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide
CID 99850796
(2R)-N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-propan-2-ylsulfonylpropanamide
CID 124840939
methyl 6-[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]pyridazine-3-carboxylate
CID 133438960
methyl 6-[[(1R,2R)-2-aminocyclohexyl]amino]pyridazine-3-carboxylate
CID 93454058
6-[[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 137078060
(3R)-N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]oxolane-3-carboxamide
CID 129432752
N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-(1,2-oxazol-3-yl)acetamide
CID 129378868

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2R,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-[[(2R,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridazine-3-carboxylate (CID 100693245) is methyl 6-[[(2R,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-[[(2R,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-[[(2R,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridazine-3-carboxylate is COC(=O)c1ccc(N[C@@H]2CCN(C)[C@@H]2c2ccc(F)c(F)c2)nn1.
What is the InChIKey of methyl 6-[[(2R,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridazine-3-carboxylate?
The InChIKey is DIVCYKUQQIIQHE-CZUORRHYSA-N. The full InChI is InChI=1S/C17H18F2N4O2/c1-23-8-7-13(16(23)10-3-4-11(18)12(19)9-10)20-15-6-5-14(21-22-15)17(24)25-2/h3-6,9,13,16H,7-8H2,1-2H3,(H,20,22)/t13-,16-/m1/s1.
What are the key properties of methyl 6-[[(2R,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridazine-3-carboxylate?
methyl 6-[[(2R,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridazine-3-carboxylate has a molecular weight of 348.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2R,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridazine-3-carboxylate is sourced from PubChem (CID 100693245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).