ethane;ethyl 2-[4-[[[3-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate;prop-1-ene

C35H52BrF6N7O2 — CID 143494155

IUPACethane;ethyl 2-[4-[[[3-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate;prop-1-ene
SMILESC=CC.CC.CCOC(=O)CC1CCC(CN(CC)c2ncc(Br)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)/C(N)=N/N(C)N)CC1
InChIInChI=1S/C30H40BrF6N7O2.C3H6.C2H6/c1-4-43(16-20-8-6-19(7-9-20)12-26(45)46-5-2)27-22(13-25(31)15-40-27)18-44(28(38)41-42(3)39)17-21-10-23(29(32,33)34)14-24(11-21)30(35,36)37;1-3-2;1-2/h10-11,13-15,19-20H,4-9,12,16-18,39H2,1-3H3,(H2,38,41);3H,1H2,2H3;1-2H3
InChIKeyBJNXBZJTMIRGIK-UHFFFAOYSA-N
MW796.74 g/mol
LogP8.72
Rot. Bonds12

About ethane;ethyl 2-[4-[[[3-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate;prop-1-ene

ethane;ethyl 2-[4-[[[3-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate;prop-1-ene (PubChem CID 143494155) has the molecular formula C35H52BrF6N7O2 and a molecular weight of 796.74 g/mol. Its IUPAC name is ethane;ethyl 2-[4-[[[3-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate;prop-1-ene.

Molecular Properties

Compound Nameethane;ethyl 2-[4-[[[3-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate;prop-1-ene
PubChem CID143494155
Molecular FormulaC35H52BrF6N7O2
Molecular Weight796.74 g/mol
Exact Mass795.33
IUPAC Nameethane;ethyl 2-[4-[[[3-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate;prop-1-ene
SMILESC=CC.CC.CCOC(=O)CC1CCC(CN(CC)c2ncc(Br)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)/C(N)=N/N(C)N)CC1
InChIInChI=1S/C30H40BrF6N7O2.C3H6.C2H6/c1-4-43(16-20-8-6-19(7-9-20)12-26(45)46-5-2)27-22(13-25(31)15-40-27)18-44(28(38)41-42(3)39)17-21-10-23(29(32,33)34)14-24(11-21)30(35,36)37;1-3-2;1-2/h10-11,13-15,19-20H,4-9,12,16-18,39H2,1-3H3,(H2,38,41);3H,1H2,2H3;1-2H3
InChIKeyBJNXBZJTMIRGIK-UHFFFAOYSA-N
XLogP8.72
TPSA113.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.74
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;ethyl 2-[4-[[[3-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate;prop-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[4-[[[3-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate;prop-1-ene?
The IUPAC name of ethane;ethyl 2-[4-[[[3-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate;prop-1-ene (CID 143494155) is ethane;ethyl 2-[4-[[[3-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate;prop-1-ene.
What is the SMILES notation for ethane;ethyl 2-[4-[[[3-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate;prop-1-ene?
The canonical SMILES for ethane;ethyl 2-[4-[[[3-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate;prop-1-ene is C=CC.CC.CCOC(=O)CC1CCC(CN(CC)c2ncc(Br)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)/C(N)=N/N(C)N)CC1.
What is the InChIKey of ethane;ethyl 2-[4-[[[3-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate;prop-1-ene?
The InChIKey is BJNXBZJTMIRGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40BrF6N7O2.C3H6.C2H6/c1-4-43(16-20-8-6-19(7-9-20)12-26(45)46-5-2)27-22(13-25(31)15-40-27)18-44(28(38)41-42(3)39)17-21-10-23(29(32,33)34)14-24(11-21)30(35,36)37;1-3-2;1-2/h10-11,13-15,19-20H,4-9,12,16-18,39H2,1-3H3,(H2,38,41);3H,1H2,2H3;1-2H3.
What are the key properties of ethane;ethyl 2-[4-[[[3-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate;prop-1-ene?
ethane;ethyl 2-[4-[[[3-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate;prop-1-ene has a molecular weight of 796.74 g/mol, XLogP of 8.72, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[4-[[[3-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate;prop-1-ene is sourced from PubChem (CID 143494155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).