tert-butyl-[4-[[5-fluoro-2-[(1-methylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid

C23H36FN5O3 — CID 66824362

IUPACtert-butyl-[4-[[5-fluoro-2-[(1-methylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
SMILESCN1CCC(Nc2ncc(F)cc2C(=O)NC2CCC(N(C(=O)O)C(C)(C)C)CC2)CC1
InChIInChI=1S/C23H36FN5O3/c1-23(2,3)29(22(31)32)18-7-5-16(6-8-18)27-21(30)19-13-15(24)14-25-20(19)26-17-9-11-28(4)12-10-17/h13-14,16-18H,5-12H2,1-4H3,(H,25,26)(H,27,30)(H,31,32)
InChIKeyTZKGSSUJBIJFRJ-UHFFFAOYSA-N
MW449.57 g/mol
LogP3.55
Rot. Bonds5

About tert-butyl-[4-[[5-fluoro-2-[(1-methylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid

tert-butyl-[4-[[5-fluoro-2-[(1-methylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid (PubChem CID 66824362) has the molecular formula C23H36FN5O3 and a molecular weight of 449.57 g/mol. Its IUPAC name is tert-butyl-[4-[[5-fluoro-2-[(1-methylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-[[5-fluoro-2-[(1-methylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
PubChem CID66824362
Molecular FormulaC23H36FN5O3
Molecular Weight449.57 g/mol
Exact Mass449.28
IUPAC Nametert-butyl-[4-[[5-fluoro-2-[(1-methylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
SMILESCN1CCC(Nc2ncc(F)cc2C(=O)NC2CCC(N(C(=O)O)C(C)(C)C)CC2)CC1
InChIInChI=1S/C23H36FN5O3/c1-23(2,3)29(22(31)32)18-7-5-16(6-8-18)27-21(30)19-13-15(24)14-25-20(19)26-17-9-11-28(4)12-10-17/h13-14,16-18H,5-12H2,1-4H3,(H,25,26)(H,27,30)(H,31,32)
InChIKeyTZKGSSUJBIJFRJ-UHFFFAOYSA-N
XLogP3.55
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl-[4-[[5-fluoro-2-[(1-methylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid with MolForge

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Related Compounds

[4-[[2-(3-bromo-5-methylanilino)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid
CID 66824170
tert-butyl N-[4-[3-[5-fluoro-2-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-3-oxopropyl]cyclohexyl]carbamate
CID 70293452
5-bromo-N-(1-methylpiperidin-4-yl)-2-(propylamino)pyridine-3-carboxamide
CID 62169500
tert-butyl-[4-[(5-carbamoyl-2-pyridinyl)amino]cyclohexyl]carbamic acid
CID 67218167
3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid
CID 154499612
3-fluoro-N-(1-methylpiperidin-4-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 118509931
5-fluoro-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]pyridine-3-carboxylic acid
CID 106257124
N-(2-chloro-6-fluorophenyl)-2-(cyclopropylamino)-5-fluoropyridine-3-carboxamide
CID 162350144
N-(1-acetylpiperidin-4-yl)-2,3-difluoropyridine-4-carboxamide
CID 105380733
5-amino-2-methyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
CID 54917300
N-(1-methylpiperidin-4-yl)-1-phenylisoquinoline-4-carboxamide
CID 54045835
methyl 3-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-4-carboxylate
CID 156518071

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[[5-fluoro-2-[(1-methylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[4-[[5-fluoro-2-[(1-methylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid (CID 66824362) is tert-butyl-[4-[[5-fluoro-2-[(1-methylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-[[5-fluoro-2-[(1-methylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-[[5-fluoro-2-[(1-methylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid is CN1CCC(Nc2ncc(F)cc2C(=O)NC2CCC(N(C(=O)O)C(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl-[4-[[5-fluoro-2-[(1-methylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
The InChIKey is TZKGSSUJBIJFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FN5O3/c1-23(2,3)29(22(31)32)18-7-5-16(6-8-18)27-21(30)19-13-15(24)14-25-20(19)26-17-9-11-28(4)12-10-17/h13-14,16-18H,5-12H2,1-4H3,(H,25,26)(H,27,30)(H,31,32).
What are the key properties of tert-butyl-[4-[[5-fluoro-2-[(1-methylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
tert-butyl-[4-[[5-fluoro-2-[(1-methylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid has a molecular weight of 449.57 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[[5-fluoro-2-[(1-methylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 66824362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).