tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate

C17H25ClFN5O3 — CID 172737392

IUPACtert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate
SMILESCNC(=O)c1nnc(Cl)cc1NCC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H25ClFN5O3/c1-16(2,3)27-15(26)24-7-5-17(19,6-8-24)10-21-11-9-12(18)22-23-13(11)14(25)20-4/h9H,5-8,10H2,1-4H3,(H,20,25)(H,21,22)
InChIKeyIPYNBWDLUROLFI-UHFFFAOYSA-N
MW401.87 g/mol
LogP2.64
Rot. Bonds4

About tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 172737392) has the molecular formula C17H25ClFN5O3 and a molecular weight of 401.87 g/mol. Its IUPAC name is tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate
PubChem CID172737392
Molecular FormulaC17H25ClFN5O3
Molecular Weight401.87 g/mol
Exact Mass401.16
IUPAC Nametert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate
SMILESCNC(=O)c1nnc(Cl)cc1NCC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H25ClFN5O3/c1-16(2,3)27-15(26)24-7-5-17(19,6-8-24)10-21-11-9-12(18)22-23-13(11)14(25)20-4/h9H,5-8,10H2,1-4H3,(H,20,25)(H,21,22)
InChIKeyIPYNBWDLUROLFI-UHFFFAOYSA-N
XLogP2.64
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 164598987
tert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate
CID 164599396
tert-butyl 4-[[[6-chloro-3-(ethylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 164599385
tert-butyl 4-[[[6-chloro-3-(propan-2-ylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 174159641
methyl 6-chloro-4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-methylamino]pyridazine-3-carboxylate
CID 174159590
tert-butyl 2-[[[3-(benzylcarbamoyl)-6-chloropyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 164598959
tert-butyl 4-[(2,2-dimethylpropanoylamino)methyl]-4-fluoropiperidine-1-carboxylate
CID 165433830
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 144627218
tert-butyl 2-[[[6-chloro-3-(cyclopentylmethylcarbamoyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 172815016
tert-butyl 4-(chlorooxymethyl)-4-fluoropiperidine-1-carboxylate
CID 70885046
tert-butyl 4-[[(6-chloro-3-cyclopropylpyridazin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 155594602
tert-butyl 4-[5-fluoro-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
CID 166021875

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate (CID 172737392) is tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate is CNC(=O)c1nnc(Cl)cc1NCC1(F)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is IPYNBWDLUROLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFN5O3/c1-16(2,3)27-15(26)24-7-5-17(19,6-8-24)10-21-11-9-12(18)22-23-13(11)14(25)20-4/h9H,5-8,10H2,1-4H3,(H,20,25)(H,21,22).
What are the key properties of tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 401.87 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 172737392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).