(2Z,4E)-1-N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-3-N-(methylideneamino)hexa-2,4-diene-1,3-diamine;ethane

C29H39F5N8O — CID 144622163

IUPAC(2Z,4E)-1-N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-3-N-(methylideneamino)hexa-2,4-diene-1,3-diamine;ethane
SMILESC=NNC(=C\CN/C(=C/C(=N\COc1cc(F)c2[nH]c(C)cc2c1F)N1CCN(CC(F)(F)F)CC1)N=C)/C=C/C.CC
InChIInChI=1S/C27H33F5N8O.C2H6/c1-5-6-19(38-34-4)7-8-35-23(33-3)15-24(40-11-9-39(10-12-40)16-27(30,31)32)36-17-41-22-14-21(28)26-20(25(22)29)13-18(2)37-26;1-2/h5-7,13-15,35,37-38H,3-4,8-12,16-17H2,1-2H3;1-2H3/b6-5+,19-7-,23-15+,36-24+;
InChIKeyKKLYPUWCFWQDKH-FYJKMKKGSA-N
MW610.68 g/mol
LogP5.49
Rot. Bonds12

About (2Z,4E)-1-N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-3-N-(methylideneamino)hexa-2,4-diene-1,3-diamine;ethane

(2Z,4E)-1-N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-3-N-(methylideneamino)hexa-2,4-diene-1,3-diamine;ethane (PubChem CID 144622163) has the molecular formula C29H39F5N8O and a molecular weight of 610.68 g/mol. Its IUPAC name is (2Z,4E)-1-N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-3-N-(methylideneamino)hexa-2,4-diene-1,3-diamine;ethane.

Molecular Properties

Compound Name(2Z,4E)-1-N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-3-N-(methylideneamino)hexa-2,4-diene-1,3-diamine;ethane
PubChem CID144622163
Molecular FormulaC29H39F5N8O
Molecular Weight610.68 g/mol
Exact Mass610.32
IUPAC Name(2Z,4E)-1-N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-3-N-(methylideneamino)hexa-2,4-diene-1,3-diamine;ethane
SMILESC=NNC(=C\CN/C(=C/C(=N\COc1cc(F)c2[nH]c(C)cc2c1F)N1CCN(CC(F)(F)F)CC1)N=C)/C=C/C.CC
InChIInChI=1S/C27H33F5N8O.C2H6/c1-5-6-19(38-34-4)7-8-35-23(33-3)15-24(40-11-9-39(10-12-40)16-27(30,31)32)36-17-41-22-14-21(28)26-20(25(22)29)13-18(2)37-26;1-2/h5-7,13-15,35,37-38H,3-4,8-12,16-17H2,1-2H3;1-2H3/b6-5+,19-7-,23-15+,36-24+;
InChIKeyKKLYPUWCFWQDKH-FYJKMKKGSA-N
XLogP5.49
TPSA92.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.68
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-1-N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-3-N-(methylideneamino)hexa-2,4-diene-1,3-diamine;ethane?
The IUPAC name of (2Z,4E)-1-N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-3-N-(methylideneamino)hexa-2,4-diene-1,3-diamine;ethane (CID 144622163) is (2Z,4E)-1-N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-3-N-(methylideneamino)hexa-2,4-diene-1,3-diamine;ethane.
What is the SMILES notation for (2Z,4E)-1-N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-3-N-(methylideneamino)hexa-2,4-diene-1,3-diamine;ethane?
The canonical SMILES for (2Z,4E)-1-N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-3-N-(methylideneamino)hexa-2,4-diene-1,3-diamine;ethane is C=NNC(=C\CN/C(=C/C(=N\COc1cc(F)c2[nH]c(C)cc2c1F)N1CCN(CC(F)(F)F)CC1)N=C)/C=C/C.CC.
What is the InChIKey of (2Z,4E)-1-N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-3-N-(methylideneamino)hexa-2,4-diene-1,3-diamine;ethane?
The InChIKey is KKLYPUWCFWQDKH-FYJKMKKGSA-N. The full InChI is InChI=1S/C27H33F5N8O.C2H6/c1-5-6-19(38-34-4)7-8-35-23(33-3)15-24(40-11-9-39(10-12-40)16-27(30,31)32)36-17-41-22-14-21(28)26-20(25(22)29)13-18(2)37-26;1-2/h5-7,13-15,35,37-38H,3-4,8-12,16-17H2,1-2H3;1-2H3/b6-5+,19-7-,23-15+,36-24+;.
What are the key properties of (2Z,4E)-1-N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-3-N-(methylideneamino)hexa-2,4-diene-1,3-diamine;ethane?
(2Z,4E)-1-N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-3-N-(methylideneamino)hexa-2,4-diene-1,3-diamine;ethane has a molecular weight of 610.68 g/mol, XLogP of 5.49, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-1-N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-3-N-(methylideneamino)hexa-2,4-diene-1,3-diamine;ethane is sourced from PubChem (CID 144622163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).