tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxo-1H-pyridin-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C34H33F3N6O5S — CID 145444224

IUPACtert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxo-1H-pyridin-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4cc(-c5ccc[nH]c5=O)ccc34)n2)C1
InChIInChI=1S/C34H33F3N6O5S/c1-33(2,3)48-32(45)42-16-8-9-22(19-42)40-31-39-18-27(34(35,36)37)29(41-31)26-20-43(49(46,47)23-10-5-4-6-11-23)28-17-21(13-14-25(26)28)24-12-7-15-38-30(24)44/h4-7,10-15,17-18,20,22H,8-9,16,19H2,1-3H3,(H,38,44)(H,39,40,41)/t22-/m0/s1
InChIKeyZNGOOGBHNIZKCU-QFIPXVFZSA-N
MW694.74 g/mol
LogP6.52
Rot. Bonds6

About tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxo-1H-pyridin-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxo-1H-pyridin-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 145444224) has the molecular formula C34H33F3N6O5S and a molecular weight of 694.74 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxo-1H-pyridin-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxo-1H-pyridin-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID145444224
Molecular FormulaC34H33F3N6O5S
Molecular Weight694.74 g/mol
Exact Mass694.22
IUPAC Nametert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxo-1H-pyridin-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4cc(-c5ccc[nH]c5=O)ccc34)n2)C1
InChIInChI=1S/C34H33F3N6O5S/c1-33(2,3)48-32(45)42-16-8-9-22(19-42)40-31-39-18-27(34(35,36)37)29(41-31)26-20-43(49(46,47)23-10-5-4-6-11-23)28-17-21(13-14-25(26)28)24-12-7-15-38-30(24)44/h4-7,10-15,17-18,20,22H,8-9,16,19H2,1-3H3,(H,38,44)(H,39,40,41)/t22-/m0/s1
InChIKeyZNGOOGBHNIZKCU-QFIPXVFZSA-N
XLogP6.52
TPSA139.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.74
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxo-1H-pyridin-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxo-1H-pyridin-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 145444224) is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxo-1H-pyridin-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxo-1H-pyridin-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxo-1H-pyridin-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4cc(-c5ccc[nH]c5=O)ccc34)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxo-1H-pyridin-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is ZNGOOGBHNIZKCU-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H33F3N6O5S/c1-33(2,3)48-32(45)42-16-8-9-22(19-42)40-31-39-18-27(34(35,36)37)29(41-31)26-20-43(49(46,47)23-10-5-4-6-11-23)28-17-21(13-14-25(26)28)24-12-7-15-38-30(24)44/h4-7,10-15,17-18,20,22H,8-9,16,19H2,1-3H3,(H,38,44)(H,39,40,41)/t22-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxo-1H-pyridin-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxo-1H-pyridin-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 694.74 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxo-1H-pyridin-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 145444224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).