cesium;carbanide;N-[2-[(Z)-[[4-[(4-fluoro-1-methylpiperidin-3-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-(methylideneamino)methylidene]amino]oxyethyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carboxamide

C31H42CsF4N7O3 — CID 157047724

IUPACcesium;carbanide;N-[2-[(Z)-[[4-[(4-fluoro-1-methylpiperidin-3-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-(methylideneamino)methylidene]amino]oxyethyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carboxamide
SMILESC=N/C(=N\OCCNC(=O)c1ccn(C(C)(C)COC)c1)c1cc2c(NC3CN(C)CCC3F)cccc2n1CC(F)(F)F.[CH3-].[Cs+]
InChIInChI=1S/C30H39F4N7O3.CH3.Cs/c1-29(2,19-43-5)40-13-9-20(16-40)28(42)36-11-14-44-38-27(35-3)26-15-21-23(37-24-17-39(4)12-10-22(24)31)7-6-8-25(21)41(26)18-30(32,33)34;;/h6-9,13,15-16,22,24,37H,3,10-12,14,17-19H2,1-2,4-5H3,(H,36,42);1H3;/q;-1;+1/b38-27-;;
InChIKeyBNCJQVMYUVYFLH-HCLOZDFFSA-N
MW769.62 g/mol
LogP2.10
Rot. Bonds12

About cesium;carbanide;N-[2-[(Z)-[[4-[(4-fluoro-1-methylpiperidin-3-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-(methylideneamino)methylidene]amino]oxyethyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carboxamide

cesium;carbanide;N-[2-[(Z)-[[4-[(4-fluoro-1-methylpiperidin-3-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-(methylideneamino)methylidene]amino]oxyethyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carboxamide (PubChem CID 157047724) has the molecular formula C31H42CsF4N7O3 and a molecular weight of 769.62 g/mol. Its IUPAC name is cesium;carbanide;N-[2-[(Z)-[[4-[(4-fluoro-1-methylpiperidin-3-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-(methylideneamino)methylidene]amino]oxyethyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Namecesium;carbanide;N-[2-[(Z)-[[4-[(4-fluoro-1-methylpiperidin-3-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-(methylideneamino)methylidene]amino]oxyethyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carboxamide
PubChem CID157047724
Molecular FormulaC31H42CsF4N7O3
Molecular Weight769.62 g/mol
Exact Mass769.23
IUPAC Namecesium;carbanide;N-[2-[(Z)-[[4-[(4-fluoro-1-methylpiperidin-3-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-(methylideneamino)methylidene]amino]oxyethyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carboxamide
SMILESC=N/C(=N\OCCNC(=O)c1ccn(C(C)(C)COC)c1)c1cc2c(NC3CN(C)CCC3F)cccc2n1CC(F)(F)F.[CH3-].[Cs+]
InChIInChI=1S/C30H39F4N7O3.CH3.Cs/c1-29(2,19-43-5)40-13-9-20(16-40)28(42)36-11-14-44-38-27(35-3)26-15-21-23(37-24-17-39(4)12-10-22(24)31)7-6-8-25(21)41(26)18-30(32,33)34;;/h6-9,13,15-16,22,24,37H,3,10-12,14,17-19H2,1-2,4-5H3,(H,36,42);1H3;/q;-1;+1/b38-27-;;
InChIKeyBNCJQVMYUVYFLH-HCLOZDFFSA-N
XLogP2.10
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500769.62
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cesium;carbanide;N-[2-[(Z)-[[4-[(4-fluoro-1-methylpiperidin-3-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-(methylideneamino)methylidene]amino]oxyethyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carboxamide?
The IUPAC name of cesium;carbanide;N-[2-[(Z)-[[4-[(4-fluoro-1-methylpiperidin-3-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-(methylideneamino)methylidene]amino]oxyethyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carboxamide (CID 157047724) is cesium;carbanide;N-[2-[(Z)-[[4-[(4-fluoro-1-methylpiperidin-3-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-(methylideneamino)methylidene]amino]oxyethyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carboxamide.
What is the SMILES notation for cesium;carbanide;N-[2-[(Z)-[[4-[(4-fluoro-1-methylpiperidin-3-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-(methylideneamino)methylidene]amino]oxyethyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carboxamide?
The canonical SMILES for cesium;carbanide;N-[2-[(Z)-[[4-[(4-fluoro-1-methylpiperidin-3-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-(methylideneamino)methylidene]amino]oxyethyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carboxamide is C=N/C(=N\OCCNC(=O)c1ccn(C(C)(C)COC)c1)c1cc2c(NC3CN(C)CCC3F)cccc2n1CC(F)(F)F.[CH3-].[Cs+].
What is the InChIKey of cesium;carbanide;N-[2-[(Z)-[[4-[(4-fluoro-1-methylpiperidin-3-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-(methylideneamino)methylidene]amino]oxyethyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carboxamide?
The InChIKey is BNCJQVMYUVYFLH-HCLOZDFFSA-N. The full InChI is InChI=1S/C30H39F4N7O3.CH3.Cs/c1-29(2,19-43-5)40-13-9-20(16-40)28(42)36-11-14-44-38-27(35-3)26-15-21-23(37-24-17-39(4)12-10-22(24)31)7-6-8-25(21)41(26)18-30(32,33)34;;/h6-9,13,15-16,22,24,37H,3,10-12,14,17-19H2,1-2,4-5H3,(H,36,42);1H3;/q;-1;+1/b38-27-;;.
What are the key properties of cesium;carbanide;N-[2-[(Z)-[[4-[(4-fluoro-1-methylpiperidin-3-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-(methylideneamino)methylidene]amino]oxyethyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carboxamide?
cesium;carbanide;N-[2-[(Z)-[[4-[(4-fluoro-1-methylpiperidin-3-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-(methylideneamino)methylidene]amino]oxyethyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carboxamide has a molecular weight of 769.62 g/mol, XLogP of 2.10, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;carbanide;N-[2-[(Z)-[[4-[(4-fluoro-1-methylpiperidin-3-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-(methylideneamino)methylidene]amino]oxyethyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 157047724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).