tert-butyl N-[(1-methylpyrazol-4-yl)-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]carbamate;2,2,2-trifluoroacetic acid

C17H28F3N5O6S — CID 162123038

IUPACtert-butyl N-[(1-methylpyrazol-4-yl)-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCN1CCC[C@H]1CN(c1cnn(C)c1)S(=O)(=O)NC(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C15H27N5O4S.C2HF3O2/c1-15(2,3)24-14(21)17-25(22,23)20(13-9-16-19(5)10-13)11-12-7-6-8-18(12)4;3-2(4,5)1(6)7/h9-10,12H,6-8,11H2,1-5H3,(H,17,21);(H,6,7)/t12-;/m0./s1
InChIKeyLPHHLENWRLIHQT-YDALLXLXSA-N
MW487.50 g/mol
LogP1.72
Rot. Bonds5

About tert-butyl N-[(1-methylpyrazol-4-yl)-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]carbamate;2,2,2-trifluoroacetic acid

tert-butyl N-[(1-methylpyrazol-4-yl)-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 162123038) has the molecular formula C17H28F3N5O6S and a molecular weight of 487.50 g/mol. Its IUPAC name is tert-butyl N-[(1-methylpyrazol-4-yl)-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl N-[(1-methylpyrazol-4-yl)-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID162123038
Molecular FormulaC17H28F3N5O6S
Molecular Weight487.50 g/mol
Exact Mass487.17
IUPAC Nametert-butyl N-[(1-methylpyrazol-4-yl)-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCN1CCC[C@H]1CN(c1cnn(C)c1)S(=O)(=O)NC(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C15H27N5O4S.C2HF3O2/c1-15(2,3)24-14(21)17-25(22,23)20(13-9-16-19(5)10-13)11-12-7-6-8-18(12)4;3-2(4,5)1(6)7/h9-10,12H,6-8,11H2,1-5H3,(H,17,21);(H,6,7)/t12-;/m0./s1
InChIKeyLPHHLENWRLIHQT-YDALLXLXSA-N
XLogP1.72
TPSA134.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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1-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrazol-4-amine;2,2,2-trifluoroacetic acid
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tert-butyl N-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamate
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[2-methyl-1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]propan-2-yl]carbamoyl 2,2,2-trifluoroacetate
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tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(1-methylpyrazol-4-yl)carbamate
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2-[3,5-di(propan-2-yl)phenyl]-N-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]acetamide
CID 164929687
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]-1-oxidourea
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-methylpyrazol-4-yl)-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl N-[(1-methylpyrazol-4-yl)-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]carbamate;2,2,2-trifluoroacetic acid (CID 162123038) is tert-butyl N-[(1-methylpyrazol-4-yl)-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl N-[(1-methylpyrazol-4-yl)-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl N-[(1-methylpyrazol-4-yl)-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]carbamate;2,2,2-trifluoroacetic acid is CN1CCC[C@H]1CN(c1cnn(C)c1)S(=O)(=O)NC(=O)OC(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(1-methylpyrazol-4-yl)-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is LPHHLENWRLIHQT-YDALLXLXSA-N. The full InChI is InChI=1S/C15H27N5O4S.C2HF3O2/c1-15(2,3)24-14(21)17-25(22,23)20(13-9-16-19(5)10-13)11-12-7-6-8-18(12)4;3-2(4,5)1(6)7/h9-10,12H,6-8,11H2,1-5H3,(H,17,21);(H,6,7)/t12-;/m0./s1.
What are the key properties of tert-butyl N-[(1-methylpyrazol-4-yl)-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]carbamate;2,2,2-trifluoroacetic acid?
tert-butyl N-[(1-methylpyrazol-4-yl)-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 487.50 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1-methylpyrazol-4-yl)-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162123038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).