1-[2-chloro-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid

C18H20ClF3N4O5S — CID 69299473

IUPAC1-[2-chloro-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1cc(-n2nc(C(F)(F)F)cc2C(=O)O)c(Cl)s1
InChIInChI=1S/C18H20ClF3N4O5S/c1-8(24-16(30)31-17(2,3)4)14(27)23-7-9-5-10(13(19)32-9)26-11(15(28)29)6-12(25-26)18(20,21)22/h5-6,8H,7H2,1-4H3,(H,23,27)(H,24,30)(H,28,29)/t8-/m0/s1
InChIKeyCUWMTKAGRONSAN-QMMMGPOBSA-N
MW496.90 g/mol
LogP3.83
Rot. Bonds6

About 1-[2-chloro-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid

1-[2-chloro-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 69299473) has the molecular formula C18H20ClF3N4O5S and a molecular weight of 496.90 g/mol. Its IUPAC name is 1-[2-chloro-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-chloro-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID69299473
Molecular FormulaC18H20ClF3N4O5S
Molecular Weight496.90 g/mol
Exact Mass496.08
IUPAC Name1-[2-chloro-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1cc(-n2nc(C(F)(F)F)cc2C(=O)O)c(Cl)s1
InChIInChI=1S/C18H20ClF3N4O5S/c1-8(24-16(30)31-17(2,3)4)14(27)23-7-9-5-10(13(19)32-9)26-11(15(28)29)6-12(25-26)18(20,21)22/h5-6,8H,7H2,1-4H3,(H,23,27)(H,24,30)(H,28,29)/t8-/m0/s1
InChIKeyCUWMTKAGRONSAN-QMMMGPOBSA-N
XLogP3.83
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.90
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-chloro-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[1-[[6-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methylamino]-1-oxopropan-2-yl]carbamate
CID 69298497
tert-butyl N-[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate
CID 86611420
tert-butyl N-[(2R)-1-[[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamate
CID 94494165
tert-butyl N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate
CID 151717909
tert-butyl N-[1-(2,2-difluoroethylamino)-1-oxopropan-2-yl]carbamate
CID 130290980
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
tert-butyl N-[(2R)-1-[[2-(3,4-dichlorophenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamate
CID 52805538
tert-butyl N-[(2S)-1-[[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamate
CID 95568784
tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 138722296
tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate
CID 167024032
benzyl (2S)-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate
CID 59240254
tert-butyl N-[1-oxo-1-(2,3,3-trimethylbutylamino)propan-2-yl]carbamate
CID 78966459

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-[2-chloro-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 69299473) is 1-[2-chloro-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[2-chloro-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-[2-chloro-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid is C[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1cc(-n2nc(C(F)(F)F)cc2C(=O)O)c(Cl)s1.
What is the InChIKey of 1-[2-chloro-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is CUWMTKAGRONSAN-QMMMGPOBSA-N. The full InChI is InChI=1S/C18H20ClF3N4O5S/c1-8(24-16(30)31-17(2,3)4)14(27)23-7-9-5-10(13(19)32-9)26-11(15(28)29)6-12(25-26)18(20,21)22/h5-6,8H,7H2,1-4H3,(H,23,27)(H,24,30)(H,28,29)/t8-/m0/s1.
What are the key properties of 1-[2-chloro-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
1-[2-chloro-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 496.90 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 69299473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).