(Z)-2-amino-3-[1-[(E)-C-[(6Z)-4-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-ethylidene-5-imino-2-methylcyclohexa-1,3-dien-1-yl]-N-[(Z)-1-[2-(2-fluorobutyl)-2-methyloctoxy]pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

C45H66F4N8O2 — CID 172596176

IUPAC(Z)-2-amino-3-[1-[(E)-C-[(6Z)-4-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-ethylidene-5-imino-2-methylcyclohexa-1,3-dien-1-yl]-N-[(Z)-1-[2-(2-fluorobutyl)-2-methyloctoxy]pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
SMILES[H]/N=C1/C(c2nc(N)cc(C)c2C(F)(F)F)=CC(C)=C(/C(=N\C(=C\CCC)OCC(C)(CCCCCC)CC(F)CC)N2CCCN=C(/C=C(\N)C(=O)N(C)C)C2)/C1=C/C
InChIInChI=1S/C45H66F4N8O2/c1-10-14-16-17-20-44(7,26-31(46)12-3)28-59-37(19-15-11-2)55-42(57-22-18-21-53-32(27-57)25-35(50)43(58)56(8)9)38-29(5)23-34(40(52)33(38)13-4)41-39(45(47,48)49)30(6)24-36(51)54-41/h13,19,23-25,31,52H,10-12,14-18,20-22,26-28,50H2,1-9H3,(H2,51,54)/b33-13-,35-25-,37-19-,52-40+,55-42+
InChIKeyVZWOWWBIDGTLKO-FQNOZSFISA-N
MW827.07 g/mol
LogP9.92
Rot. Bonds18

About (Z)-2-amino-3-[1-[(E)-C-[(6Z)-4-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-ethylidene-5-imino-2-methylcyclohexa-1,3-dien-1-yl]-N-[(Z)-1-[2-(2-fluorobutyl)-2-methyloctoxy]pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

(Z)-2-amino-3-[1-[(E)-C-[(6Z)-4-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-ethylidene-5-imino-2-methylcyclohexa-1,3-dien-1-yl]-N-[(Z)-1-[2-(2-fluorobutyl)-2-methyloctoxy]pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 172596176) has the molecular formula C45H66F4N8O2 and a molecular weight of 827.07 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[(E)-C-[(6Z)-4-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-ethylidene-5-imino-2-methylcyclohexa-1,3-dien-1-yl]-N-[(Z)-1-[2-(2-fluorobutyl)-2-methyloctoxy]pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-3-[1-[(E)-C-[(6Z)-4-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-ethylidene-5-imino-2-methylcyclohexa-1,3-dien-1-yl]-N-[(Z)-1-[2-(2-fluorobutyl)-2-methyloctoxy]pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
PubChem CID172596176
Molecular FormulaC45H66F4N8O2
Molecular Weight827.07 g/mol
Exact Mass826.52
IUPAC Name(Z)-2-amino-3-[1-[(E)-C-[(6Z)-4-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-ethylidene-5-imino-2-methylcyclohexa-1,3-dien-1-yl]-N-[(Z)-1-[2-(2-fluorobutyl)-2-methyloctoxy]pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
SMILES[H]/N=C1/C(c2nc(N)cc(C)c2C(F)(F)F)=CC(C)=C(/C(=N\C(=C\CCC)OCC(C)(CCCCCC)CC(F)CC)N2CCCN=C(/C=C(\N)C(=O)N(C)C)C2)/C1=C/C
InChIInChI=1S/C45H66F4N8O2/c1-10-14-16-17-20-44(7,26-31(46)12-3)28-59-37(19-15-11-2)55-42(57-22-18-21-53-32(27-57)25-35(50)43(58)56(8)9)38-29(5)23-34(40(52)33(38)13-4)41-39(45(47,48)49)30(6)24-36(51)54-41/h13,19,23-25,31,52H,10-12,14-18,20-22,26-28,50H2,1-9H3,(H2,51,54)/b33-13-,35-25-,37-19-,52-40+,55-42+
InChIKeyVZWOWWBIDGTLKO-FQNOZSFISA-N
XLogP9.92
TPSA146.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.07
LogP ≤ 59.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-amino-3-[1-[(E)-C-[(6Z)-4-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-ethylidene-5-imino-2-methylcyclohexa-1,3-dien-1-yl]-N-[(Z)-1-[2-(2-fluorobutyl)-2-methyloctoxy]pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide with MolForge

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Related Compounds

(2Z,4E)-N-[1-(2-acetamido-6-methylpyridin-4-yl)ethyl]-2,5-diamino-4-methyl-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide
CID 138703131
(2Z,4E)-2,5-diamino-N-[1-[2-methyl-6-(2-methylpropylamino)-4-pyridinyl]ethyl]-5-(2,2,3-trifluoropropoxy)penta-2,4-dienamide;difluoromethane;formaldehyde;molecular hydrogen
CID 145659016
(2Z,4E)-N-[1-(2-acetamido-6-methyl-4-pyridinyl)ethyl]-2-amino-5-(methylamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienamide
CID 145659063
(2Z,4E)-2,5-diamino-4-methyl-N-[1-[2-methyl-6-(2-methylpropylamino)-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethoxy)penta-2,4-dienamide;formaldehyde;molecular hydrogen
CID 145659112
(2Z,4E)-2,5-diamino-N-[1-[2-methyl-6-(2-methylpropoxymethylamino)-4-pyridinyl]ethyl]-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide;molecular hydrogen
CID 145659249
(2Z,4E)-2,5-diamino-N-[1-[2-methyl-6-(propylamino)-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethoxy)penta-2,4-dienamide;formaldehyde;molecular hydrogen
CID 145659252
(Z)-2-amino-3-[1-[(E)-C-[(6Z)-4-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-ethylidene-5-imino-2-methylcyclohexa-1,3-dien-1-yl]-N-[(Z)-1-[2-(2-fluorobutyl)-2-methyloctoxy]pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-methylpropane
CID 172596175
(Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methyloctoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-methylpropane
CID 172596310
(Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-methylpropane
CID 172596471
(2Z,4E)-2,5-diamino-N-[1-[2-methyl-6-(2-methylpropylamino)-4-pyridinyl]ethyl]-5-(2,2,3-trifluoropropoxy)penta-2,4-dienamide
CID 145659017
(2Z,4E)-2,5-diamino-4-methyl-N-[1-[2-methyl-6-(methylamino)-4-pyridinyl]ethyl]-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide
CID 145659096
(2Z,4E)-2,5-diamino-4-methyl-N-[1-[2-methyl-6-(2-methylpropylamino)-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethoxy)penta-2,4-dienamide
CID 145659113

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-[(E)-C-[(6Z)-4-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-ethylidene-5-imino-2-methylcyclohexa-1,3-dien-1-yl]-N-[(Z)-1-[2-(2-fluorobutyl)-2-methyloctoxy]pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The IUPAC name of (Z)-2-amino-3-[1-[(E)-C-[(6Z)-4-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-ethylidene-5-imino-2-methylcyclohexa-1,3-dien-1-yl]-N-[(Z)-1-[2-(2-fluorobutyl)-2-methyloctoxy]pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 172596176) is (Z)-2-amino-3-[1-[(E)-C-[(6Z)-4-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-ethylidene-5-imino-2-methylcyclohexa-1,3-dien-1-yl]-N-[(Z)-1-[2-(2-fluorobutyl)-2-methyloctoxy]pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (Z)-2-amino-3-[1-[(E)-C-[(6Z)-4-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-ethylidene-5-imino-2-methylcyclohexa-1,3-dien-1-yl]-N-[(Z)-1-[2-(2-fluorobutyl)-2-methyloctoxy]pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for (Z)-2-amino-3-[1-[(E)-C-[(6Z)-4-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-ethylidene-5-imino-2-methylcyclohexa-1,3-dien-1-yl]-N-[(Z)-1-[2-(2-fluorobutyl)-2-methyloctoxy]pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is [H]/N=C1/C(c2nc(N)cc(C)c2C(F)(F)F)=CC(C)=C(/C(=N\C(=C\CCC)OCC(C)(CCCCCC)CC(F)CC)N2CCCN=C(/C=C(\N)C(=O)N(C)C)C2)/C1=C/C.
What is the InChIKey of (Z)-2-amino-3-[1-[(E)-C-[(6Z)-4-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-ethylidene-5-imino-2-methylcyclohexa-1,3-dien-1-yl]-N-[(Z)-1-[2-(2-fluorobutyl)-2-methyloctoxy]pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The InChIKey is VZWOWWBIDGTLKO-FQNOZSFISA-N. The full InChI is InChI=1S/C45H66F4N8O2/c1-10-14-16-17-20-44(7,26-31(46)12-3)28-59-37(19-15-11-2)55-42(57-22-18-21-53-32(27-57)25-35(50)43(58)56(8)9)38-29(5)23-34(40(52)33(38)13-4)41-39(45(47,48)49)30(6)24-36(51)54-41/h13,19,23-25,31,52H,10-12,14-18,20-22,26-28,50H2,1-9H3,(H2,51,54)/b33-13-,35-25-,37-19-,52-40+,55-42+.
What are the key properties of (Z)-2-amino-3-[1-[(E)-C-[(6Z)-4-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-ethylidene-5-imino-2-methylcyclohexa-1,3-dien-1-yl]-N-[(Z)-1-[2-(2-fluorobutyl)-2-methyloctoxy]pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
(Z)-2-amino-3-[1-[(E)-C-[(6Z)-4-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-ethylidene-5-imino-2-methylcyclohexa-1,3-dien-1-yl]-N-[(Z)-1-[2-(2-fluorobutyl)-2-methyloctoxy]pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 827.07 g/mol, XLogP of 9.92, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[1-[(E)-C-[(6Z)-4-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-ethylidene-5-imino-2-methylcyclohexa-1,3-dien-1-yl]-N-[(Z)-1-[2-(2-fluorobutyl)-2-methyloctoxy]pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 172596176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).