tert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile

C27H32F2N6O2 — CID 159932461

IUPACtert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2ccc(C#N)cn2)CC1.N#Cc1ccc(C2(F)CCNCC2)nc1
InChIInChI=1S/C16H20FN3O2.C11H12FN3/c1-15(2,3)22-14(21)20-8-6-16(17,7-9-20)13-5-4-12(10-18)11-19-13;12-11(3-5-14-6-4-11)10-2-1-9(7-13)8-15-10/h4-5,11H,6-9H2,1-3H3;1-2,8,14H,3-6H2
InChIKeyNZUWUOCNGKAECV-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.65
Rot. Bonds2

About tert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile

tert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile (PubChem CID 159932461) has the molecular formula C27H32F2N6O2 and a molecular weight of 510.59 g/mol. Its IUPAC name is tert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Nametert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile
PubChem CID159932461
Molecular FormulaC27H32F2N6O2
Molecular Weight510.59 g/mol
Exact Mass510.26
IUPAC Nametert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2ccc(C#N)cn2)CC1.N#Cc1ccc(C2(F)CCNCC2)nc1
InChIInChI=1S/C16H20FN3O2.C11H12FN3/c1-15(2,3)22-14(21)20-8-6-16(17,7-9-20)13-5-4-12(10-18)11-19-13;12-11(3-5-14-6-4-11)10-2-1-9(7-13)8-15-10/h4-5,11H,6-9H2,1-3H3;1-2,8,14H,3-6H2
InChIKeyNZUWUOCNGKAECV-UHFFFAOYSA-N
XLogP4.65
TPSA114.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate
CID 163385544
tert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate
CID 167217529
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884944
tert-butyl 2-(4-cyanophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 66817658
tert-butyl 3-[(5-cyano-2-pyridinyl)-methylamino]azetidine-1-carboxylate
CID 169219644
tert-butyl 5-cyano-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-carboxylate
CID 170064238
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005
tert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate
CID 144901133
tert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447362
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)-cyclopropylamino]pyrrolidine-1-carboxylate
CID 66766463
tert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate
CID 66818611
tert-butyl 4-methyl-4-phenoxypiperidine-1-carboxylate;methane;4-methyl-4-phenoxypiperidine;hydrochloride
CID 160573950

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile?
The IUPAC name of tert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile (CID 159932461) is tert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile.
What is the SMILES notation for tert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile?
The canonical SMILES for tert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile is CC(C)(C)OC(=O)N1CCC(F)(c2ccc(C#N)cn2)CC1.N#Cc1ccc(C2(F)CCNCC2)nc1.
What is the InChIKey of tert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile?
The InChIKey is NZUWUOCNGKAECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2.C11H12FN3/c1-15(2,3)22-14(21)20-8-6-16(17,7-9-20)13-5-4-12(10-18)11-19-13;12-11(3-5-14-6-4-11)10-2-1-9(7-13)8-15-10/h4-5,11H,6-9H2,1-3H3;1-2,8,14H,3-6H2.
What are the key properties of tert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile?
tert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile has a molecular weight of 510.59 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 159932461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).