tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C30H32F3N5O4S — CID 145444102

IUPACtert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(CC(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C30H32F3N5O4S/c1-29(2,3)42-28(39)37-15-9-10-21(18-37)35-27-34-17-20(16-30(31,32)33)26(36-27)24-19-38(25-14-8-7-13-23(24)25)43(40,41)22-11-5-4-6-12-22/h4-8,11-14,17,19,21H,9-10,15-16,18H2,1-3H3,(H,34,35,36)/t21-/m0/s1
InChIKeyQGFUCXLSABTFHQ-NRFANRHFSA-N
MW615.68 g/mol
LogP6.25
Rot. Bonds6

About tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 145444102) has the molecular formula C30H32F3N5O4S and a molecular weight of 615.68 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID145444102
Molecular FormulaC30H32F3N5O4S
Molecular Weight615.68 g/mol
Exact Mass615.21
IUPAC Nametert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(CC(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C30H32F3N5O4S/c1-29(2,3)42-28(39)37-15-9-10-21(18-37)35-27-34-17-20(16-30(31,32)33)26(36-27)24-19-38(25-14-8-7-13-23(24)25)43(40,41)22-11-5-4-6-12-22/h4-8,11-14,17,19,21H,9-10,15-16,18H2,1-3H3,(H,34,35,36)/t21-/m0/s1
InChIKeyQGFUCXLSABTFHQ-NRFANRHFSA-N
XLogP6.25
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.68
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(S)-6-(3-cyano-6-ethyl-5-fluoro-1-(pyrimidin-2-yl)-1H-indol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
CID 66731056
1-(3-Fluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469115
3-(1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)ethyl)-N-(naphthalen-1-yl)-4-(phenylsulfonyl)piperazine-1-carboxamide
CID 18354386
6-(3-cyano-5-fluoro-6-methyl-1-pyrimidin-2-yl-indol-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66730677
6-[3-cyano-6-ethyl-5-fluoro-1-(5-methylpyrimidin-2-yl)indol-2-yl]-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66730868
6-(3-cyano-6-methyl-1-pyrimidin-2-yl-indol-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66733349
6-[3-cyano-5-fluoro-6-methyl-1-(5-methylpyrimidin-2-yl)indol-2-yl]-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66735176
6-[3-cyano-6-ethyl-5-fluoro-1-(5-fluoropyrimidin-2-yl)indol-2-yl]-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66735487
1-(Benzenesulfonyl)-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469046
1-(4-Fluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469116
1-(2,5-Difluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469117
1-(3,4-Difluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469118

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 145444102) is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(CC(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is QGFUCXLSABTFHQ-NRFANRHFSA-N. The full InChI is InChI=1S/C30H32F3N5O4S/c1-29(2,3)42-28(39)37-15-9-10-21(18-37)35-27-34-17-20(16-30(31,32)33)26(36-27)24-19-38(25-14-8-7-13-23(24)25)43(40,41)22-11-5-4-6-12-22/h4-8,11-14,17,19,21H,9-10,15-16,18H2,1-3H3,(H,34,35,36)/t21-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 615.68 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 145444102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).