tert-butyl N-[(3R)-1-[5-(2-amino-4-pyridinyl)-4-(4-cyano-3-fluorophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate

C27H28FN5O3S — CID 174166137

IUPACtert-butyl N-[(3R)-1-[5-(2-amino-4-pyridinyl)-4-(4-cyano-3-fluorophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)c2cc(-c3ccc(C#N)c(F)c3)c(-c3ccnc(N)c3)s2)C1
InChIInChI=1S/C27H28FN5O3S/c1-27(2,3)36-26(35)32-19-5-4-10-33(15-19)25(34)22-13-20(16-6-7-18(14-29)21(28)11-16)24(37-22)17-8-9-31-23(30)12-17/h6-9,11-13,19H,4-5,10,15H2,1-3H3,(H2,30,31)(H,32,35)/t19-/m1/s1
InChIKeyGMLXGTRPTJLSPK-LJQANCHMSA-N
MW521.62 g/mol
LogP5.20
Rot. Bonds4

About tert-butyl N-[(3R)-1-[5-(2-amino-4-pyridinyl)-4-(4-cyano-3-fluorophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[5-(2-amino-4-pyridinyl)-4-(4-cyano-3-fluorophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate (PubChem CID 174166137) has the molecular formula C27H28FN5O3S and a molecular weight of 521.62 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-(2-amino-4-pyridinyl)-4-(4-cyano-3-fluorophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[5-(2-amino-4-pyridinyl)-4-(4-cyano-3-fluorophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
PubChem CID174166137
Molecular FormulaC27H28FN5O3S
Molecular Weight521.62 g/mol
Exact Mass521.19
IUPAC Nametert-butyl N-[(3R)-1-[5-(2-amino-4-pyridinyl)-4-(4-cyano-3-fluorophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)c2cc(-c3ccc(C#N)c(F)c3)c(-c3ccnc(N)c3)s2)C1
InChIInChI=1S/C27H28FN5O3S/c1-27(2,3)36-26(35)32-19-5-4-10-33(15-19)25(34)22-13-20(16-6-7-18(14-29)21(28)11-16)24(37-22)17-8-9-31-23(30)12-17/h6-9,11-13,19H,4-5,10,15H2,1-3H3,(H2,30,31)(H,32,35)/t19-/m1/s1
InChIKeyGMLXGTRPTJLSPK-LJQANCHMSA-N
XLogP5.20
TPSA121.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-[3-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]thiophene-2-carbonyl]piperidin-3-yl]carbamate
CID 171735170
4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165826
tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-(2,3-dimethylindazol-5-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
CID 174166239
tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 76806940
4-[2-(3-amino-4-hydrazinylphenyl)-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174166644
tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-(2-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
CID 171735130
4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165844
tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
CID 171735261
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-imidazo[1,2-b]pyridazin-6-ylthiophen-3-yl]-2-fluorobenzonitrile
CID 174166021
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-pyrazolo[1,5-a]pyridin-5-ylthiophen-3-yl]-2-fluorobenzonitrile
CID 171990542
tert-butyl N-[(3R)-1-[2-[3-(4-cyano-3-fluorophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]piperidin-3-yl]carbamate
CID 166987167
tert-butyl N-[(3R)-1-[2-[4-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]piperidin-3-yl]carbamate
CID 166987208

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[5-(2-amino-4-pyridinyl)-4-(4-cyano-3-fluorophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[5-(2-amino-4-pyridinyl)-4-(4-cyano-3-fluorophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate (CID 174166137) is tert-butyl N-[(3R)-1-[5-(2-amino-4-pyridinyl)-4-(4-cyano-3-fluorophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[5-(2-amino-4-pyridinyl)-4-(4-cyano-3-fluorophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[5-(2-amino-4-pyridinyl)-4-(4-cyano-3-fluorophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)c2cc(-c3ccc(C#N)c(F)c3)c(-c3ccnc(N)c3)s2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[5-(2-amino-4-pyridinyl)-4-(4-cyano-3-fluorophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate?
The InChIKey is GMLXGTRPTJLSPK-LJQANCHMSA-N. The full InChI is InChI=1S/C27H28FN5O3S/c1-27(2,3)36-26(35)32-19-5-4-10-33(15-19)25(34)22-13-20(16-6-7-18(14-29)21(28)11-16)24(37-22)17-8-9-31-23(30)12-17/h6-9,11-13,19H,4-5,10,15H2,1-3H3,(H2,30,31)(H,32,35)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[5-(2-amino-4-pyridinyl)-4-(4-cyano-3-fluorophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[5-(2-amino-4-pyridinyl)-4-(4-cyano-3-fluorophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 521.62 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[5-(2-amino-4-pyridinyl)-4-(4-cyano-3-fluorophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 174166137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).