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

C34H35F3N6O4S — CID 170547773

IUPACtert-butyl (3S)-3-[[6-[1-(benzenesulfonyl)-6-pyridin-4-ylindol-3-yl]-1-(trifluoromethyl)-2H-pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NC2N=CC=C(c3cn(S(=O)(=O)c4ccccc4)c4cc(-c5ccncc5)ccc34)N2C(F)(F)F)C1
InChIInChI=1S/C34H35F3N6O4S/c1-33(2,3)47-32(44)41-19-7-8-25(21-41)40-31-39-18-15-29(43(31)34(35,36)37)28-22-42(48(45,46)26-9-5-4-6-10-26)30-20-24(11-12-27(28)30)23-13-16-38-17-14-23/h4-6,9-18,20,22,25,31,40H,7-8,19,21H2,1-3H3/t25-,31?/m0/s1
InChIKeyOSYWBMZOJSSWTF-ZGAORZAOSA-N
MW680.75 g/mol
LogP6.46
Rot. Bonds6

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

tert-butyl (3S)-3-[[6-[1-(benzenesulfonyl)-6-pyridin-4-ylindol-3-yl]-1-(trifluoromethyl)-2H-pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 170547773) has the molecular formula C34H35F3N6O4S and a molecular weight of 680.75 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-[1-(benzenesulfonyl)-6-pyridin-4-ylindol-3-yl]-1-(trifluoromethyl)-2H-pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[6-[1-(benzenesulfonyl)-6-pyridin-4-ylindol-3-yl]-1-(trifluoromethyl)-2H-pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID170547773
Molecular FormulaC34H35F3N6O4S
Molecular Weight680.75 g/mol
Exact Mass680.24
IUPAC Nametert-butyl (3S)-3-[[6-[1-(benzenesulfonyl)-6-pyridin-4-ylindol-3-yl]-1-(trifluoromethyl)-2H-pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NC2N=CC=C(c3cn(S(=O)(=O)c4ccccc4)c4cc(-c5ccncc5)ccc34)N2C(F)(F)F)C1
InChIInChI=1S/C34H35F3N6O4S/c1-33(2,3)47-32(44)41-19-7-8-25(21-41)40-31-39-18-15-29(43(31)34(35,36)37)28-22-42(48(45,46)26-9-5-4-6-10-26)30-20-24(11-12-27(28)30)23-13-16-38-17-14-23/h4-6,9-18,20,22,25,31,40H,7-8,19,21H2,1-3H3/t25-,31?/m0/s1
InChIKeyOSYWBMZOJSSWTF-ZGAORZAOSA-N
XLogP6.46
TPSA109.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.75
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-[1-(benzenesulfonyl)-6-pyridin-4-ylindol-3-yl]-1-(trifluoromethyl)-2H-pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[6-[1-(benzenesulfonyl)-6-pyridin-4-ylindol-3-yl]-1-(trifluoromethyl)-2H-pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 170547773) is tert-butyl (3S)-3-[[6-[1-(benzenesulfonyl)-6-pyridin-4-ylindol-3-yl]-1-(trifluoromethyl)-2H-pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[6-[1-(benzenesulfonyl)-6-pyridin-4-ylindol-3-yl]-1-(trifluoromethyl)-2H-pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[6-[1-(benzenesulfonyl)-6-pyridin-4-ylindol-3-yl]-1-(trifluoromethyl)-2H-pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](NC2N=CC=C(c3cn(S(=O)(=O)c4ccccc4)c4cc(-c5ccncc5)ccc34)N2C(F)(F)F)C1.
What is the InChIKey of tert-butyl (3S)-3-[[6-[1-(benzenesulfonyl)-6-pyridin-4-ylindol-3-yl]-1-(trifluoromethyl)-2H-pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is OSYWBMZOJSSWTF-ZGAORZAOSA-N. The full InChI is InChI=1S/C34H35F3N6O4S/c1-33(2,3)47-32(44)41-19-7-8-25(21-41)40-31-39-18-15-29(43(31)34(35,36)37)28-22-42(48(45,46)26-9-5-4-6-10-26)30-20-24(11-12-27(28)30)23-13-16-38-17-14-23/h4-6,9-18,20,22,25,31,40H,7-8,19,21H2,1-3H3/t25-,31?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[6-[1-(benzenesulfonyl)-6-pyridin-4-ylindol-3-yl]-1-(trifluoromethyl)-2H-pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[6-[1-(benzenesulfonyl)-6-pyridin-4-ylindol-3-yl]-1-(trifluoromethyl)-2H-pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 680.75 g/mol, XLogP of 6.46, 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-[[6-[1-(benzenesulfonyl)-6-pyridin-4-ylindol-3-yl]-1-(trifluoromethyl)-2H-pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 170547773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).