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

C31H32FN5O3S — CID 174166239

IUPACtert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-(2,3-dimethylindazol-5-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
SMILESCc1c2cc(-c3sc(C(=O)N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)cc3-c3ccc(C#N)c(F)c3)ccc2nn1C
InChIInChI=1S/C31H32FN5O3S/c1-18-23-13-20(10-11-26(23)35-36(18)5)28-24(19-8-9-21(16-33)25(32)14-19)15-27(41-28)29(38)37-12-6-7-22(17-37)34-30(39)40-31(2,3)4/h8-11,13-15,22H,6-7,12,17H2,1-5H3,(H,34,39)/t22-/m1/s1
InChIKeyYSPRMRVVURIXPC-JOCHJYFZSA-N
MW573.69 g/mol
LogP6.42
Rot. Bonds4

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

tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-(2,3-dimethylindazol-5-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate (PubChem CID 174166239) has the molecular formula C31H32FN5O3S and a molecular weight of 573.69 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-(2,3-dimethylindazol-5-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-(2,3-dimethylindazol-5-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
PubChem CID174166239
Molecular FormulaC31H32FN5O3S
Molecular Weight573.69 g/mol
Exact Mass573.22
IUPAC Nametert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-(2,3-dimethylindazol-5-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
SMILESCc1c2cc(-c3sc(C(=O)N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)cc3-c3ccc(C#N)c(F)c3)ccc2nn1C
InChIInChI=1S/C31H32FN5O3S/c1-18-23-13-20(10-11-26(23)35-36(18)5)28-24(19-8-9-21(16-33)25(32)14-19)15-27(41-28)29(38)37-12-6-7-22(17-37)34-30(39)40-31(2,3)4/h8-11,13-15,22H,6-7,12,17H2,1-5H3,(H,34,39)/t22-/m1/s1
InChIKeyYSPRMRVVURIXPC-JOCHJYFZSA-N
XLogP6.42
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.69
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(3R)-1-[5-(2-amino-4-pyridinyl)-4-(4-cyano-3-fluorophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
CID 174166137
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-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165832
4-[5-[3-(dimethylamino)piperidine-1-carbonyl]-2-[2-(1-hydroxy-2-methylpropan-2-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 174165933
4-[1-(2,3-dimethylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
CID 166907720
tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-(2-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
CID 171735130
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-(3-aminopiperidine-1-carbonyl)-2-(2-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165826
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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-(2,3-dimethylindazol-5-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-(2,3-dimethylindazol-5-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-(2,3-dimethylindazol-5-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-(2,3-dimethylindazol-5-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate is Cc1c2cc(-c3sc(C(=O)N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)cc3-c3ccc(C#N)c(F)c3)ccc2nn1C.
What is the InChIKey of tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-(2,3-dimethylindazol-5-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate?
The InChIKey is YSPRMRVVURIXPC-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H32FN5O3S/c1-18-23-13-20(10-11-26(23)35-36(18)5)28-24(19-8-9-21(16-33)25(32)14-19)15-27(41-28)29(38)37-12-6-7-22(17-37)34-30(39)40-31(2,3)4/h8-11,13-15,22H,6-7,12,17H2,1-5H3,(H,34,39)/t22-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-(2,3-dimethylindazol-5-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-(2,3-dimethylindazol-5-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 573.69 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-(2,3-dimethylindazol-5-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 174166239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).