tert-butyl 4-[4-[[1-(6-fluoropyridazin-3-yl)azetidine-3-carbonyl]amino]phenyl]piperidine-1-carboxylate

C24H30FN5O3 — CID 86702082

IUPACtert-butyl 4-[4-[[1-(6-fluoropyridazin-3-yl)azetidine-3-carbonyl]amino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(NC(=O)C3CN(c4ccc(F)nn4)C3)cc2)CC1
InChIInChI=1S/C24H30FN5O3/c1-24(2,3)33-23(32)29-12-10-17(11-13-29)16-4-6-19(7-5-16)26-22(31)18-14-30(15-18)21-9-8-20(25)27-28-21/h4-9,17-18H,10-15H2,1-3H3,(H,26,31)
InChIKeyLADRGNPSSCOGBY-UHFFFAOYSA-N
MW455.53 g/mol
LogP3.81
Rot. Bonds4

About tert-butyl 4-[4-[[1-(6-fluoropyridazin-3-yl)azetidine-3-carbonyl]amino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[1-(6-fluoropyridazin-3-yl)azetidine-3-carbonyl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 86702082) has the molecular formula C24H30FN5O3 and a molecular weight of 455.53 g/mol. Its IUPAC name is tert-butyl 4-[4-[[1-(6-fluoropyridazin-3-yl)azetidine-3-carbonyl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[1-(6-fluoropyridazin-3-yl)azetidine-3-carbonyl]amino]phenyl]piperidine-1-carboxylate
PubChem CID86702082
Molecular FormulaC24H30FN5O3
Molecular Weight455.53 g/mol
Exact Mass455.23
IUPAC Nametert-butyl 4-[4-[[1-(6-fluoropyridazin-3-yl)azetidine-3-carbonyl]amino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(NC(=O)C3CN(c4ccc(F)nn4)C3)cc2)CC1
InChIInChI=1S/C24H30FN5O3/c1-24(2,3)33-23(32)29-12-10-17(11-13-29)16-4-6-19(7-5-16)26-22(31)18-14-30(15-18)21-9-8-20(25)27-28-21/h4-9,17-18H,10-15H2,1-3H3,(H,26,31)
InChIKeyLADRGNPSSCOGBY-UHFFFAOYSA-N
XLogP3.81
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[[1-(6-fluoropyridazin-3-yl)azetidine-3-carbonyl]amino]phenyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[(N'-methylcarbamimidoyl)amino]phenyl]piperidine-1-carboxylate
CID 144572137
tert-butyl 4-[4-[[(3S)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]amino]phenoxy]piperidine-1-carboxylate
CID 86702075
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
tert-butyl 3-[4-(methylamino)phenyl]pyrrolidine-1-carboxylate
CID 58315636
tert-butyl 3-(6-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 146204566
tert-butyl 4-[4-(1,3-oxazol-5-ylmethoxycarbonylamino)phenyl]piperidine-1-carboxylate
CID 171824216
tert-butyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 158081768
tert-butyl N-[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]carbamate
CID 129161455
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363
tert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate
CID 122170309
tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate
CID 66705849
tert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate
CID 67238679

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[1-(6-fluoropyridazin-3-yl)azetidine-3-carbonyl]amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[1-(6-fluoropyridazin-3-yl)azetidine-3-carbonyl]amino]phenyl]piperidine-1-carboxylate (CID 86702082) is tert-butyl 4-[4-[[1-(6-fluoropyridazin-3-yl)azetidine-3-carbonyl]amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[1-(6-fluoropyridazin-3-yl)azetidine-3-carbonyl]amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[1-(6-fluoropyridazin-3-yl)azetidine-3-carbonyl]amino]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(NC(=O)C3CN(c4ccc(F)nn4)C3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[1-(6-fluoropyridazin-3-yl)azetidine-3-carbonyl]amino]phenyl]piperidine-1-carboxylate?
The InChIKey is LADRGNPSSCOGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O3/c1-24(2,3)33-23(32)29-12-10-17(11-13-29)16-4-6-19(7-5-16)26-22(31)18-14-30(15-18)21-9-8-20(25)27-28-21/h4-9,17-18H,10-15H2,1-3H3,(H,26,31).
What are the key properties of tert-butyl 4-[4-[[1-(6-fluoropyridazin-3-yl)azetidine-3-carbonyl]amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[1-(6-fluoropyridazin-3-yl)azetidine-3-carbonyl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 455.53 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[1-(6-fluoropyridazin-3-yl)azetidine-3-carbonyl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 86702082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).