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

C35H34F3N7O4S — CID 142751855

IUPACtert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-cyano-1-methylpyrrol-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCn1cc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)ncc4C(F)(F)F)cn(S(=O)(=O)c4ccccc4)c3c2)cc1C#N
InChIInChI=1S/C35H34F3N7O4S/c1-34(2,3)49-33(46)44-14-8-9-24(20-44)41-32-40-18-29(35(36,37)38)31(42-32)28-21-45(50(47,48)26-10-6-5-7-11-26)30-16-22(12-13-27(28)30)23-15-25(17-39)43(4)19-23/h5-7,10-13,15-16,18-19,21,24H,8-9,14,20H2,1-4H3,(H,40,41,42)/t24-/m0/s1
InChIKeyBKTBXNCXMUMAGO-DEOSSOPVSA-N
MW705.76 g/mol
LogP7.04
Rot. Bonds6

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

tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-cyano-1-methylpyrrol-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 142751855) has the molecular formula C35H34F3N7O4S and a molecular weight of 705.76 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-cyano-1-methylpyrrol-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-(5-cyano-1-methylpyrrol-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID142751855
Molecular FormulaC35H34F3N7O4S
Molecular Weight705.76 g/mol
Exact Mass705.23
IUPAC Nametert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-cyano-1-methylpyrrol-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCn1cc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)ncc4C(F)(F)F)cn(S(=O)(=O)c4ccccc4)c3c2)cc1C#N
InChIInChI=1S/C35H34F3N7O4S/c1-34(2,3)49-33(46)44-14-8-9-24(20-44)41-32-40-18-29(35(36,37)38)31(42-32)28-21-45(50(47,48)26-10-6-5-7-11-26)30-16-22(12-13-27(28)30)23-15-25(17-39)43(4)19-23/h5-7,10-13,15-16,18-19,21,24H,8-9,14,20H2,1-4H3,(H,40,41,42)/t24-/m0/s1
InChIKeyBKTBXNCXMUMAGO-DEOSSOPVSA-N
XLogP7.04
TPSA135.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.76
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-cyano-1-methylpyrrol-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-(5-cyano-1-methylpyrrol-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 142751855) is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-cyano-1-methylpyrrol-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-(5-cyano-1-methylpyrrol-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-(5-cyano-1-methylpyrrol-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cn1cc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)ncc4C(F)(F)F)cn(S(=O)(=O)c4ccccc4)c3c2)cc1C#N.
What is the InChIKey of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-cyano-1-methylpyrrol-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is BKTBXNCXMUMAGO-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H34F3N7O4S/c1-34(2,3)49-33(46)44-14-8-9-24(20-44)41-32-40-18-29(35(36,37)38)31(42-32)28-21-45(50(47,48)26-10-6-5-7-11-26)30-16-22(12-13-27(28)30)23-15-25(17-39)43(4)19-23/h5-7,10-13,15-16,18-19,21,24H,8-9,14,20H2,1-4H3,(H,40,41,42)/t24-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-cyano-1-methylpyrrol-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-cyano-1-methylpyrrol-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 705.76 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-cyano-1-methylpyrrol-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 142751855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).