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

C34H33F3N6O4S — CID 145444262

IUPACtert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-pyridin-3-ylindol-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(-c5cccnc5)ccc34)n2)C1
InChIInChI=1S/C34H33F3N6O4S/c1-33(2,3)47-32(44)42-16-8-10-24(20-42)40-31-39-19-28(34(35,36)37)30(41-31)27-21-43(48(45,46)25-11-5-4-6-12-25)29-17-22(13-14-26(27)29)23-9-7-15-38-18-23/h4-7,9,11-15,17-19,21,24H,8,10,16,20H2,1-3H3,(H,39,40,41)/t24-/m0/s1
InChIKeyJDZWFDNPHGTGNA-DEOSSOPVSA-N
MW678.74 g/mol
LogP7.23
Rot. Bonds6

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

tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-pyridin-3-ylindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 145444262) has the molecular formula C34H33F3N6O4S and a molecular weight of 678.74 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-pyridin-3-ylindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-pyridin-3-ylindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID145444262
Molecular FormulaC34H33F3N6O4S
Molecular Weight678.74 g/mol
Exact Mass678.22
IUPAC Nametert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-pyridin-3-ylindol-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(-c5cccnc5)ccc34)n2)C1
InChIInChI=1S/C34H33F3N6O4S/c1-33(2,3)47-32(44)42-16-8-10-24(20-42)40-31-39-19-28(34(35,36)37)30(41-31)27-21-43(48(45,46)25-11-5-4-6-12-25)29-17-22(13-14-26(27)29)23-9-7-15-38-18-23/h4-7,9,11-15,17-19,21,24H,8,10,16,20H2,1-3H3,(H,39,40,41)/t24-/m0/s1
InChIKeyJDZWFDNPHGTGNA-DEOSSOPVSA-N
XLogP7.23
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.74
LogP ≤ 57.23
H-Bond Donors ≤ 51
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-pyridin-3-ylindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-pyridin-3-ylindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 145444262) is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-pyridin-3-ylindol-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-pyridin-3-ylindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-pyridin-3-ylindol-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(-c5cccnc5)ccc34)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-pyridin-3-ylindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is JDZWFDNPHGTGNA-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H33F3N6O4S/c1-33(2,3)47-32(44)42-16-8-10-24(20-42)40-31-39-19-28(34(35,36)37)30(41-31)27-21-43(48(45,46)25-11-5-4-6-12-25)29-17-22(13-14-26(27)29)23-9-7-15-38-18-23/h4-7,9,11-15,17-19,21,24H,8,10,16,20H2,1-3H3,(H,39,40,41)/t24-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-pyridin-3-ylindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-pyridin-3-ylindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 678.74 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 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-pyridin-3-ylindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 145444262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).