tert-butyl N-[(E)-2-[[5-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate;2-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-3-carboxylic acid;2-methylpropan-2-amine

C34H56F2N8O7 — CID 163758813

IUPACtert-butyl N-[(E)-2-[[5-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate;2-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-3-carboxylic acid;2-methylpropan-2-amine
SMILESCC(C)(C)N.CC(C)(C)NC(=O)c1ccnn1C/C(=C/F)CNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NC/C(=C\F)Cn1nccc1C(=O)O
InChIInChI=1S/C17H27FN4O3.C13H18FN3O4.C4H11N/c1-16(2,3)21-14(23)13-7-8-20-22(13)11-12(9-18)10-19-15(24)25-17(4,5)6;1-13(2,3)21-12(20)15-7-9(6-14)8-17-10(11(18)19)4-5-16-17;1-4(2,3)5/h7-9H,10-11H2,1-6H3,(H,19,24)(H,21,23);4-6H,7-8H2,1-3H3,(H,15,20)(H,18,19);5H2,1-3H3/b12-9+;9-6+;
InChIKeyLWKBGXZQDTXFRL-OAPWJDRLSA-N
MW726.87 g/mol
LogP5.49
Rot. Bonds10

About tert-butyl N-[(E)-2-[[5-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate;2-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-3-carboxylic acid;2-methylpropan-2-amine

tert-butyl N-[(E)-2-[[5-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate;2-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-3-carboxylic acid;2-methylpropan-2-amine (PubChem CID 163758813) has the molecular formula C34H56F2N8O7 and a molecular weight of 726.87 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[[5-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate;2-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-3-carboxylic acid;2-methylpropan-2-amine.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-[[5-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate;2-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-3-carboxylic acid;2-methylpropan-2-amine
PubChem CID163758813
Molecular FormulaC34H56F2N8O7
Molecular Weight726.87 g/mol
Exact Mass726.42
IUPAC Nametert-butyl N-[(E)-2-[[5-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate;2-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-3-carboxylic acid;2-methylpropan-2-amine
SMILESCC(C)(C)N.CC(C)(C)NC(=O)c1ccnn1C/C(=C/F)CNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NC/C(=C\F)Cn1nccc1C(=O)O
InChIInChI=1S/C17H27FN4O3.C13H18FN3O4.C4H11N/c1-16(2,3)21-14(23)13-7-8-20-22(13)11-12(9-18)10-19-15(24)25-17(4,5)6;1-13(2,3)21-12(20)15-7-9(6-14)8-17-10(11(18)19)4-5-16-17;1-4(2,3)5/h7-9H,10-11H2,1-6H3,(H,19,24)(H,21,23);4-6H,7-8H2,1-3H3,(H,15,20)(H,18,19);5H2,1-3H3/b12-9+;9-6+;
InChIKeyLWKBGXZQDTXFRL-OAPWJDRLSA-N
XLogP5.49
TPSA204.72 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.87
LogP ≤ 55.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(E)-2-[[5-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate;2-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-3-carboxylic acid;2-methylpropan-2-amine with MolForge

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Related Compounds

tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 154637536
1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrrole-3-carboxamide;tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 163991276
2-[2-(tert-butylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 60780045
tert-butyl N-[(E)-2-[[4-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 154637385
tert-butyl N-[3-fluoro-2-[[4-(4-hydroxyphenyl)triazol-2-yl]methyl]prop-2-enyl]carbamate
CID 161488929
tert-butyl N-[(E)-2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153406467
tert-butyl N-[(Z)-2-[[4-(4-bromo-2,6-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153437928
[(E)-2-[[4-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 166783853
4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 153384791
4-[(Z)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 146417752
tert-butyl N-[(E)-2-[[4-(3-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153437924
tert-butyl N-[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 175477937

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[[5-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate;2-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-3-carboxylic acid;2-methylpropan-2-amine?
The IUPAC name of tert-butyl N-[(E)-2-[[5-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate;2-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-3-carboxylic acid;2-methylpropan-2-amine (CID 163758813) is tert-butyl N-[(E)-2-[[5-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate;2-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-3-carboxylic acid;2-methylpropan-2-amine.
What is the SMILES notation for tert-butyl N-[(E)-2-[[5-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate;2-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-3-carboxylic acid;2-methylpropan-2-amine?
The canonical SMILES for tert-butyl N-[(E)-2-[[5-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate;2-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-3-carboxylic acid;2-methylpropan-2-amine is CC(C)(C)N.CC(C)(C)NC(=O)c1ccnn1C/C(=C/F)CNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NC/C(=C\F)Cn1nccc1C(=O)O.
What is the InChIKey of tert-butyl N-[(E)-2-[[5-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate;2-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-3-carboxylic acid;2-methylpropan-2-amine?
The InChIKey is LWKBGXZQDTXFRL-OAPWJDRLSA-N. The full InChI is InChI=1S/C17H27FN4O3.C13H18FN3O4.C4H11N/c1-16(2,3)21-14(23)13-7-8-20-22(13)11-12(9-18)10-19-15(24)25-17(4,5)6;1-13(2,3)21-12(20)15-7-9(6-14)8-17-10(11(18)19)4-5-16-17;1-4(2,3)5/h7-9H,10-11H2,1-6H3,(H,19,24)(H,21,23);4-6H,7-8H2,1-3H3,(H,15,20)(H,18,19);5H2,1-3H3/b12-9+;9-6+;.
What are the key properties of tert-butyl N-[(E)-2-[[5-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate;2-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-3-carboxylic acid;2-methylpropan-2-amine?
tert-butyl N-[(E)-2-[[5-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate;2-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-3-carboxylic acid;2-methylpropan-2-amine has a molecular weight of 726.87 g/mol, XLogP of 5.49, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-2-[[5-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate;2-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-3-carboxylic acid;2-methylpropan-2-amine is sourced from PubChem (CID 163758813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).