acetylene;3-[(2-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-5-carboxamide;(3E,5Z)-3-(hexoxymethyl)hepta-1,3,5-triene

C41H54FN5O6S — CID 143225402

IUPACacetylene;3-[(2-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-5-carboxamide;(3E,5Z)-3-(hexoxymethyl)hepta-1,3,5-triene
SMILESC#C.C=C/C(=C\C=C/C)COCCCCCC.NC(=O)c1cc(NS(=O)(=O)c2ccccc2F)nn1CC(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C25H28FN5O5S.C14H24O.C2H2/c26-18-10-4-7-13-22(18)37(34,35)30-23-14-20(25(27)33)31(29-23)15-24(32)28-19-11-5-6-12-21(19)36-16-17-8-2-1-3-9-17;1-4-7-9-10-12-15-13-14(6-3)11-8-5-2;1-2/h1-4,7-10,13-14,19,21H,5-6,11-12,15-16H2,(H2,27,33)(H,28,32)(H,29,30);5-6,8,11H,3-4,7,9-10,12-13H2,1-2H3;1-2H/b;8-5-,14-11+;/t19-,21-;;/m0../s1
InChIKeyYBPYAVNUQLWQIO-RPYVACBASA-N
MW763.98 g/mol
LogP7.09
Rot. Bonds19

About acetylene;3-[(2-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-5-carboxamide;(3E,5Z)-3-(hexoxymethyl)hepta-1,3,5-triene

acetylene;3-[(2-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-5-carboxamide;(3E,5Z)-3-(hexoxymethyl)hepta-1,3,5-triene (PubChem CID 143225402) has the molecular formula C41H54FN5O6S and a molecular weight of 763.98 g/mol. Its IUPAC name is acetylene;3-[(2-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-5-carboxamide;(3E,5Z)-3-(hexoxymethyl)hepta-1,3,5-triene.

Molecular Properties

Compound Nameacetylene;3-[(2-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-5-carboxamide;(3E,5Z)-3-(hexoxymethyl)hepta-1,3,5-triene
PubChem CID143225402
Molecular FormulaC41H54FN5O6S
Molecular Weight763.98 g/mol
Exact Mass763.38
IUPAC Nameacetylene;3-[(2-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-5-carboxamide;(3E,5Z)-3-(hexoxymethyl)hepta-1,3,5-triene
SMILESC#C.C=C/C(=C\C=C/C)COCCCCCC.NC(=O)c1cc(NS(=O)(=O)c2ccccc2F)nn1CC(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C25H28FN5O5S.C14H24O.C2H2/c26-18-10-4-7-13-22(18)37(34,35)30-23-14-20(25(27)33)31(29-23)15-24(32)28-19-11-5-6-12-21(19)36-16-17-8-2-1-3-9-17;1-4-7-9-10-12-15-13-14(6-3)11-8-5-2;1-2/h1-4,7-10,13-14,19,21H,5-6,11-12,15-16H2,(H2,27,33)(H,28,32)(H,29,30);5-6,8,11H,3-4,7,9-10,12-13H2,1-2H3;1-2H/b;8-5-,14-11+;/t19-,21-;;/m0../s1
InChIKeyYBPYAVNUQLWQIO-RPYVACBASA-N
XLogP7.09
TPSA154.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.98
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;3-[(2-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-5-carboxamide;(3E,5Z)-3-(hexoxymethyl)hepta-1,3,5-triene with MolForge

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Related Compounds

3-[(2-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide
CID 11607293
3-(benzenesulfonamido)-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-N-(2-phenylmethoxycyclohexyl)pyrazole-5-carboxamide
CID 72992949
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-(trifluoromethylsulfonylamino)pyrazole-5-carboxamide
CID 11621743
tert-butyl N-[1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate
CID 58646670
1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-3-(2H-tetrazol-5-yl)pyrazole-5-carboxylic acid
CID 68920267
tert-butyl N-[1-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate
CID 163898134
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1R,2R)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid
CID 58646681
5-acetyl-N-ethyl-1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxamide;methyl formate;propane;prop-1-ene
CID 143225375
N-methyl-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-(phenylcarbamoylamino)-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide
CID 143225439
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide
CID 11714424
N-(2-phenylmethoxycyclohexyl)prop-2-enamide
CID 139017249
N-(cyclopropylmethoxy)-5-formyl-1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxamide
CID 143225213

Frequently Asked Questions

What is the IUPAC name of acetylene;3-[(2-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-5-carboxamide;(3E,5Z)-3-(hexoxymethyl)hepta-1,3,5-triene?
The IUPAC name of acetylene;3-[(2-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-5-carboxamide;(3E,5Z)-3-(hexoxymethyl)hepta-1,3,5-triene (CID 143225402) is acetylene;3-[(2-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-5-carboxamide;(3E,5Z)-3-(hexoxymethyl)hepta-1,3,5-triene.
What is the SMILES notation for acetylene;3-[(2-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-5-carboxamide;(3E,5Z)-3-(hexoxymethyl)hepta-1,3,5-triene?
The canonical SMILES for acetylene;3-[(2-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-5-carboxamide;(3E,5Z)-3-(hexoxymethyl)hepta-1,3,5-triene is C#C.C=C/C(=C\C=C/C)COCCCCCC.NC(=O)c1cc(NS(=O)(=O)c2ccccc2F)nn1CC(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1.
What is the InChIKey of acetylene;3-[(2-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-5-carboxamide;(3E,5Z)-3-(hexoxymethyl)hepta-1,3,5-triene?
The InChIKey is YBPYAVNUQLWQIO-RPYVACBASA-N. The full InChI is InChI=1S/C25H28FN5O5S.C14H24O.C2H2/c26-18-10-4-7-13-22(18)37(34,35)30-23-14-20(25(27)33)31(29-23)15-24(32)28-19-11-5-6-12-21(19)36-16-17-8-2-1-3-9-17;1-4-7-9-10-12-15-13-14(6-3)11-8-5-2;1-2/h1-4,7-10,13-14,19,21H,5-6,11-12,15-16H2,(H2,27,33)(H,28,32)(H,29,30);5-6,8,11H,3-4,7,9-10,12-13H2,1-2H3;1-2H/b;8-5-,14-11+;/t19-,21-;;/m0../s1.
What are the key properties of acetylene;3-[(2-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-5-carboxamide;(3E,5Z)-3-(hexoxymethyl)hepta-1,3,5-triene?
acetylene;3-[(2-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-5-carboxamide;(3E,5Z)-3-(hexoxymethyl)hepta-1,3,5-triene has a molecular weight of 763.98 g/mol, XLogP of 7.09, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-[(2-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-5-carboxamide;(3E,5Z)-3-(hexoxymethyl)hepta-1,3,5-triene is sourced from PubChem (CID 143225402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).