tert-butyl (3S)-3-[[4-cyano-2-(3-fluorophenyl)thieno[2,3-c]pyridin-7-yl]amino]piperidine-1-carboxylate

C24H25FN4O2S — CID 86635652

IUPACtert-butyl (3S)-3-[[4-cyano-2-(3-fluorophenyl)thieno[2,3-c]pyridin-7-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C#N)c3cc(-c4cccc(F)c4)sc23)C1
InChIInChI=1S/C24H25FN4O2S/c1-24(2,3)31-23(30)29-9-5-8-18(14-29)28-22-21-19(16(12-26)13-27-22)11-20(32-21)15-6-4-7-17(25)10-15/h4,6-7,10-11,13,18H,5,8-9,14H2,1-3H3,(H,27,28)/t18-/m0/s1
InChIKeyWUJJWPPZMJWSCO-SFHVURJKSA-N
MW452.56 g/mol
LogP5.79
Rot. Bonds3

About tert-butyl (3S)-3-[[4-cyano-2-(3-fluorophenyl)thieno[2,3-c]pyridin-7-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-cyano-2-(3-fluorophenyl)thieno[2,3-c]pyridin-7-yl]amino]piperidine-1-carboxylate (PubChem CID 86635652) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-cyano-2-(3-fluorophenyl)thieno[2,3-c]pyridin-7-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-cyano-2-(3-fluorophenyl)thieno[2,3-c]pyridin-7-yl]amino]piperidine-1-carboxylate
PubChem CID86635652
Molecular FormulaC24H25FN4O2S
Molecular Weight452.56 g/mol
Exact Mass452.17
IUPAC Nametert-butyl (3S)-3-[[4-cyano-2-(3-fluorophenyl)thieno[2,3-c]pyridin-7-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C#N)c3cc(-c4cccc(F)c4)sc23)C1
InChIInChI=1S/C24H25FN4O2S/c1-24(2,3)31-23(30)29-9-5-8-18(14-29)28-22-21-19(16(12-26)13-27-22)11-20(32-21)15-6-4-7-17(25)10-15/h4,6-7,10-11,13,18H,5,8-9,14H2,1-3H3,(H,27,28)/t18-/m0/s1
InChIKeyWUJJWPPZMJWSCO-SFHVURJKSA-N
XLogP5.79
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-[[4-cyano-2-(3-fluorophenyl)thieno[2,3-c]pyridin-7-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

{1-[6-Fluoro-4-(2-{5-fluoro-2-[2-(2-oxo-2,3-dihydro-imidazol-1-yl)-ethylamino]-pyrimidin-4-yl}-benzo[b]thiophen-7-yl)-pyridin-3-yl]-ethyl}-carbamic acid tert-butyl ester
CID 66997925
(3S)-3-[[4-cyano-2-(3-fluorophenyl)thieno[2,3-c]pyridin-7-yl]amino]piperidine-1-carboxylic acid
CID 68503722
tert-butyl N-[(3S,4S)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate
CID 90453333
tert-butyl N-[1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate
CID 123677710
Tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate
CID 138674211
2-(3-fluorophenyl)-N-methyl-N-[(3S)-piperidin-3-yl]thieno[3,2-c]pyridin-4-amine
CID 141157000
2-(3-fluorophenyl)-7-[[(3S)-piperidin-3-yl]amino]thieno[2,3-c]pyridine-4-carbonitrile
CID 141157006
2-(4-fluorophenyl)-N-methyl-N-[(3S)-piperidin-3-yl]thieno[3,2-c]pyridin-4-amine
CID 141157009
tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-c]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162514164
tert-butyl (3S)-4-[7-(5-cyano-4-methyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 168185889
tert-butyl (3R,4S)-3-[[2-cyano-3-(2,2,2-trifluoroethyl)thieno[2,3-c]pyridin-7-yl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 172367538
N-[4-amino-5-[5-[6-amino-5-[(2-hydroxy-2-methylpropyl)iminomethyl]-3-pyridinyl]-4-(4-cyano-3-fluorophenyl)thiophen-2-yl]pentyl]formamide
CID 174165997

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-cyano-2-(3-fluorophenyl)thieno[2,3-c]pyridin-7-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-cyano-2-(3-fluorophenyl)thieno[2,3-c]pyridin-7-yl]amino]piperidine-1-carboxylate (CID 86635652) is tert-butyl (3S)-3-[[4-cyano-2-(3-fluorophenyl)thieno[2,3-c]pyridin-7-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-cyano-2-(3-fluorophenyl)thieno[2,3-c]pyridin-7-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-cyano-2-(3-fluorophenyl)thieno[2,3-c]pyridin-7-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C#N)c3cc(-c4cccc(F)c4)sc23)C1.
What is the InChIKey of tert-butyl (3S)-3-[[4-cyano-2-(3-fluorophenyl)thieno[2,3-c]pyridin-7-yl]amino]piperidine-1-carboxylate?
The InChIKey is WUJJWPPZMJWSCO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25FN4O2S/c1-24(2,3)31-23(30)29-9-5-8-18(14-29)28-22-21-19(16(12-26)13-27-22)11-20(32-21)15-6-4-7-17(25)10-15/h4,6-7,10-11,13,18H,5,8-9,14H2,1-3H3,(H,27,28)/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-cyano-2-(3-fluorophenyl)thieno[2,3-c]pyridin-7-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-cyano-2-(3-fluorophenyl)thieno[2,3-c]pyridin-7-yl]amino]piperidine-1-carboxylate has a molecular weight of 452.56 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-cyano-2-(3-fluorophenyl)thieno[2,3-c]pyridin-7-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 86635652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).