methyl 6-chloro-4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-methylamino]pyridazine-3-carboxylate

C17H24ClFN4O4 — CID 174159590

IUPACmethyl 6-chloro-4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-methylamino]pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(Cl)cc1N(C)C1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H24ClFN4O4/c1-16(2,3)27-15(25)23-8-6-17(19,7-9-23)22(4)11-10-12(18)20-21-13(11)14(24)26-5/h10H,6-9H2,1-5H3
InChIKeyATDUYQQVKHDXMO-UHFFFAOYSA-N
MW402.85 g/mol
LogP3.05
Rot. Bonds3

About methyl 6-chloro-4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-methylamino]pyridazine-3-carboxylate

methyl 6-chloro-4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-methylamino]pyridazine-3-carboxylate (PubChem CID 174159590) has the molecular formula C17H24ClFN4O4 and a molecular weight of 402.85 g/mol. Its IUPAC name is methyl 6-chloro-4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-methylamino]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-methylamino]pyridazine-3-carboxylate
PubChem CID174159590
Molecular FormulaC17H24ClFN4O4
Molecular Weight402.85 g/mol
Exact Mass402.15
IUPAC Namemethyl 6-chloro-4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-methylamino]pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(Cl)cc1N(C)C1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H24ClFN4O4/c1-16(2,3)27-15(25)23-8-6-17(19,7-9-23)22(4)11-10-12(18)20-21-13(11)14(24)26-5/h10H,6-9H2,1-5H3
InChIKeyATDUYQQVKHDXMO-UHFFFAOYSA-N
XLogP3.05
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze methyl 6-chloro-4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-methylamino]pyridazine-3-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate
CID 172737392
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159
tert-butyl 7-(3-amino-6-chloropyridazin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 168901631
tert-butyl 4-(2-chloro-6-methoxycarbonyl-4-pyridinyl)piperazine-1-carboxylate
CID 178116339
tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 164598987
tert-butyl 4-carbamoyl-4-(6-chloropyrazin-2-yl)piperidine-1-carboxylate
CID 167995710
tert-butyl 4-(6-chloro-4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229586
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 144627218
tert-butyl 4-(dimethylamino)-4-(trifluoromethyl)piperidine-1-carboxylate
CID 134818881
tert-butyl 4-[[[6-chloro-3-(ethylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 164599385
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
tert-butyl 4-(3-chloro-7H-pyrrolo[2,3-c]pyridazin-6-yl)piperazine-1-carboxylate
CID 167081155

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-methylamino]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-chloro-4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-methylamino]pyridazine-3-carboxylate (CID 174159590) is methyl 6-chloro-4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-methylamino]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-methylamino]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-methylamino]pyridazine-3-carboxylate is COC(=O)c1nnc(Cl)cc1N(C)C1(F)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 6-chloro-4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-methylamino]pyridazine-3-carboxylate?
The InChIKey is ATDUYQQVKHDXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN4O4/c1-16(2,3)27-15(25)23-8-6-17(19,7-9-23)22(4)11-10-12(18)20-21-13(11)14(24)26-5/h10H,6-9H2,1-5H3.
What are the key properties of methyl 6-chloro-4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-methylamino]pyridazine-3-carboxylate?
methyl 6-chloro-4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-methylamino]pyridazine-3-carboxylate has a molecular weight of 402.85 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-methylamino]pyridazine-3-carboxylate is sourced from PubChem (CID 174159590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).