tert-butyl (2S)-2-[[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C30H29F3N6O5S — CID 58691339

IUPACtert-butyl (2S)-2-[[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)ncn3)cccc2s1
InChIInChI=1S/C30H29F3N6O5S/c1-16(40)36-27-38-25-22(8-5-9-23(25)45-27)43-24-14-19(34-15-35-24)18-11-10-17(30(31,32)33)13-20(18)37-26(41)21-7-6-12-39(21)28(42)44-29(2,3)4/h5,8-11,13-15,21H,6-7,12H2,1-4H3,(H,37,41)(H,36,38,40)/t21-/m0/s1
InChIKeyNVVBHEWLTLJLJF-NRFANRHFSA-N
MW642.66 g/mol
LogP6.86
Rot. Bonds6

About tert-butyl (2S)-2-[[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 58691339) has the molecular formula C30H29F3N6O5S and a molecular weight of 642.66 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID58691339
Molecular FormulaC30H29F3N6O5S
Molecular Weight642.66 g/mol
Exact Mass642.19
IUPAC Nametert-butyl (2S)-2-[[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)ncn3)cccc2s1
InChIInChI=1S/C30H29F3N6O5S/c1-16(40)36-27-38-25-22(8-5-9-23(25)45-27)43-24-14-19(34-15-35-24)18-11-10-17(30(31,32)33)13-20(18)37-26(41)21-7-6-12-39(21)28(42)44-29(2,3)4/h5,8-11,13-15,21H,6-7,12H2,1-4H3,(H,37,41)(H,36,38,40)/t21-/m0/s1
InChIKeyNVVBHEWLTLJLJF-NRFANRHFSA-N
XLogP6.86
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.66
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-2-[[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

(2S,5R)-N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1,5-dimethylpyrrolidine-2-carboxamide
CID 87785992
N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 58691320
N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]spiro[2-azoniabicyclo[1.1.0]butane-2,1'-azolidin-1-ium]-3'-carboxamide
CID 143282108
(2S,5R)-N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-phenylpyrrolidine-2-carboxamide
CID 58691316
N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-3-(dimethylamino)propanamide
CID 44580255
tert-butyl 3-[[3-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 58691393
tert-butyl 3-[[[3-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate
CID 58691378
N-[4-[6-[2-[methyl-[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
CID 87786327
N-[4-[6-[2-[methyl-[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;hydrochloride
CID 87786326
N-[4-[6-[2-[[(2R)-pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
CID 58691368
N-[4-[6-[2-[(1-propan-2-ylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
CID 58691417
N-[4-[6-[2-[[(1R)-1-pyrrolidin-2-ylethyl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
CID 87785900

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 58691339) is tert-butyl (2S)-2-[[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)ncn3)cccc2s1.
What is the InChIKey of tert-butyl (2S)-2-[[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is NVVBHEWLTLJLJF-NRFANRHFSA-N. The full InChI is InChI=1S/C30H29F3N6O5S/c1-16(40)36-27-38-25-22(8-5-9-23(25)45-27)43-24-14-19(34-15-35-24)18-11-10-17(30(31,32)33)13-20(18)37-26(41)21-7-6-12-39(21)28(42)44-29(2,3)4/h5,8-11,13-15,21H,6-7,12H2,1-4H3,(H,37,41)(H,36,38,40)/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 642.66 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58691339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).