methyl 4-[(3R)-1-(3-amino-6-chloropyridazin-4-yl)piperidin-3-yl]-3,5-difluorobenzoate

C17H17ClF2N4O2 — CID 178074036

IUPACmethyl 4-[(3R)-1-(3-amino-6-chloropyridazin-4-yl)piperidin-3-yl]-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c([C@H]2CCCN(c3cc(Cl)nnc3N)C2)c(F)c1
InChIInChI=1S/C17H17ClF2N4O2/c1-26-17(25)10-5-11(19)15(12(20)6-10)9-3-2-4-24(8-9)13-7-14(18)22-23-16(13)21/h5-7,9H,2-4,8H2,1H3,(H2,21,23)/t9-/m0/s1
InChIKeyBZWPHNFSTPDSNQ-VIFPVBQESA-N
MW382.80 g/mol
LogP3.16
Rot. Bonds3

About methyl 4-[(3R)-1-(3-amino-6-chloropyridazin-4-yl)piperidin-3-yl]-3,5-difluorobenzoate

methyl 4-[(3R)-1-(3-amino-6-chloropyridazin-4-yl)piperidin-3-yl]-3,5-difluorobenzoate (PubChem CID 178074036) has the molecular formula C17H17ClF2N4O2 and a molecular weight of 382.80 g/mol. Its IUPAC name is methyl 4-[(3R)-1-(3-amino-6-chloropyridazin-4-yl)piperidin-3-yl]-3,5-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-1-(3-amino-6-chloropyridazin-4-yl)piperidin-3-yl]-3,5-difluorobenzoate
PubChem CID178074036
Molecular FormulaC17H17ClF2N4O2
Molecular Weight382.80 g/mol
Exact Mass382.10
IUPAC Namemethyl 4-[(3R)-1-(3-amino-6-chloropyridazin-4-yl)piperidin-3-yl]-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c([C@H]2CCCN(c3cc(Cl)nnc3N)C2)c(F)c1
InChIInChI=1S/C17H17ClF2N4O2/c1-26-17(25)10-5-11(19)15(12(20)6-10)9-3-2-4-24(8-9)13-7-14(18)22-23-16(13)21/h5-7,9H,2-4,8H2,1H3,(H2,21,23)/t9-/m0/s1
InChIKeyBZWPHNFSTPDSNQ-VIFPVBQESA-N
XLogP3.16
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(3R)-1-(3-amino-6-chloropyridazin-4-yl)piperidin-3-yl]-3,5-difluorobenzoate with MolForge

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Related Compounds

methyl 4-[1-(3-amino-6-chloropyridazin-4-yl)piperidin-3-yl]-3,5-difluorobenzoate
CID 176563101
tert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 178074096
methyl 4-[(2R,5R)-4-(3-amino-6-chloropyridazin-4-yl)-5-methylmorpholin-2-yl]benzoate
CID 178074044
methyl 4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate
CID 176562156
methyl 4-[(2R,6S)-4-(3-amino-6-chloropyridazin-4-yl)-6-methylmorpholin-2-yl]-3-methylbenzoate
CID 178074004
[1-(3-amino-6-chloropyridazin-4-yl)piperidin-4-yl]carbamic acid
CID 166708160
methyl (3R,10bS)-10-fluoro-3-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxylate
CID 164868429
methyl 2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzoate
CID 102964172
methyl (2S)-2-[[1-(3-amino-6-chloropyridazin-4-yl)piperidin-4-yl]oxycarbonylamino]-3,3-dimethylbutanoate
CID 156703435
1-(2-amino-4-chloro-5-fluorophenyl)piperidine-3-carboxamide
CID 66077177
methyl 1-(6-amino-5-chloropyrimidin-4-yl)piperidine-3-carboxylate
CID 114049878
2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzamide
CID 102964173

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-1-(3-amino-6-chloropyridazin-4-yl)piperidin-3-yl]-3,5-difluorobenzoate?
The IUPAC name of methyl 4-[(3R)-1-(3-amino-6-chloropyridazin-4-yl)piperidin-3-yl]-3,5-difluorobenzoate (CID 178074036) is methyl 4-[(3R)-1-(3-amino-6-chloropyridazin-4-yl)piperidin-3-yl]-3,5-difluorobenzoate.
What is the SMILES notation for methyl 4-[(3R)-1-(3-amino-6-chloropyridazin-4-yl)piperidin-3-yl]-3,5-difluorobenzoate?
The canonical SMILES for methyl 4-[(3R)-1-(3-amino-6-chloropyridazin-4-yl)piperidin-3-yl]-3,5-difluorobenzoate is COC(=O)c1cc(F)c([C@H]2CCCN(c3cc(Cl)nnc3N)C2)c(F)c1.
What is the InChIKey of methyl 4-[(3R)-1-(3-amino-6-chloropyridazin-4-yl)piperidin-3-yl]-3,5-difluorobenzoate?
The InChIKey is BZWPHNFSTPDSNQ-VIFPVBQESA-N. The full InChI is InChI=1S/C17H17ClF2N4O2/c1-26-17(25)10-5-11(19)15(12(20)6-10)9-3-2-4-24(8-9)13-7-14(18)22-23-16(13)21/h5-7,9H,2-4,8H2,1H3,(H2,21,23)/t9-/m0/s1.
What are the key properties of methyl 4-[(3R)-1-(3-amino-6-chloropyridazin-4-yl)piperidin-3-yl]-3,5-difluorobenzoate?
methyl 4-[(3R)-1-(3-amino-6-chloropyridazin-4-yl)piperidin-3-yl]-3,5-difluorobenzoate has a molecular weight of 382.80 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-1-(3-amino-6-chloropyridazin-4-yl)piperidin-3-yl]-3,5-difluorobenzoate is sourced from PubChem (CID 178074036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).