(1Z)-3-N-[[2-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]methyl]-2-[(3-fluorocyclopentyl)iminomethyl]buta-1,3-diene-1,3-diamine

C24H27F4N7 — CID 157047857

IUPAC(1Z)-3-N-[[2-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]methyl]-2-[(3-fluorocyclopentyl)iminomethyl]buta-1,3-diene-1,3-diamine
SMILESC=C(NCC1=NC(c2cc3c(N)cccc3n2CC(F)(F)F)=NC1)C(=C/N)/C=N/C1CCC(F)C1
InChIInChI=1S/C24H27F4N7/c1-14(15(9-29)10-32-17-6-5-16(25)7-17)31-11-18-12-33-23(34-18)22-8-19-20(30)3-2-4-21(19)35(22)13-24(26,27)28/h2-4,8-10,16-17,31H,1,5-7,11-13,29-30H2/b15-9+,32-10+
InChIKeyXLHUXWFFTYNWLE-FAVLOAEOSA-N
MW489.52 g/mol
LogP3.89
Rot. Bonds8

About (1Z)-3-N-[[2-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]methyl]-2-[(3-fluorocyclopentyl)iminomethyl]buta-1,3-diene-1,3-diamine

(1Z)-3-N-[[2-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]methyl]-2-[(3-fluorocyclopentyl)iminomethyl]buta-1,3-diene-1,3-diamine (PubChem CID 157047857) has the molecular formula C24H27F4N7 and a molecular weight of 489.52 g/mol. Its IUPAC name is (1Z)-3-N-[[2-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]methyl]-2-[(3-fluorocyclopentyl)iminomethyl]buta-1,3-diene-1,3-diamine.

Molecular Properties

Compound Name(1Z)-3-N-[[2-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]methyl]-2-[(3-fluorocyclopentyl)iminomethyl]buta-1,3-diene-1,3-diamine
PubChem CID157047857
Molecular FormulaC24H27F4N7
Molecular Weight489.52 g/mol
Exact Mass489.23
IUPAC Name(1Z)-3-N-[[2-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]methyl]-2-[(3-fluorocyclopentyl)iminomethyl]buta-1,3-diene-1,3-diamine
SMILESC=C(NCC1=NC(c2cc3c(N)cccc3n2CC(F)(F)F)=NC1)C(=C/N)/C=N/C1CCC(F)C1
InChIInChI=1S/C24H27F4N7/c1-14(15(9-29)10-32-17-6-5-16(25)7-17)31-11-18-12-33-23(34-18)22-8-19-20(30)3-2-4-21(19)35(22)13-24(26,27)28/h2-4,8-10,16-17,31H,1,5-7,11-13,29-30H2/b15-9+,32-10+
InChIKeyXLHUXWFFTYNWLE-FAVLOAEOSA-N
XLogP3.89
TPSA106.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-3-N-[[2-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]methyl]-2-[(3-fluorocyclopentyl)iminomethyl]buta-1,3-diene-1,3-diamine?
The IUPAC name of (1Z)-3-N-[[2-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]methyl]-2-[(3-fluorocyclopentyl)iminomethyl]buta-1,3-diene-1,3-diamine (CID 157047857) is (1Z)-3-N-[[2-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]methyl]-2-[(3-fluorocyclopentyl)iminomethyl]buta-1,3-diene-1,3-diamine.
What is the SMILES notation for (1Z)-3-N-[[2-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]methyl]-2-[(3-fluorocyclopentyl)iminomethyl]buta-1,3-diene-1,3-diamine?
The canonical SMILES for (1Z)-3-N-[[2-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]methyl]-2-[(3-fluorocyclopentyl)iminomethyl]buta-1,3-diene-1,3-diamine is C=C(NCC1=NC(c2cc3c(N)cccc3n2CC(F)(F)F)=NC1)C(=C/N)/C=N/C1CCC(F)C1.
What is the InChIKey of (1Z)-3-N-[[2-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]methyl]-2-[(3-fluorocyclopentyl)iminomethyl]buta-1,3-diene-1,3-diamine?
The InChIKey is XLHUXWFFTYNWLE-FAVLOAEOSA-N. The full InChI is InChI=1S/C24H27F4N7/c1-14(15(9-29)10-32-17-6-5-16(25)7-17)31-11-18-12-33-23(34-18)22-8-19-20(30)3-2-4-21(19)35(22)13-24(26,27)28/h2-4,8-10,16-17,31H,1,5-7,11-13,29-30H2/b15-9+,32-10+.
What are the key properties of (1Z)-3-N-[[2-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]methyl]-2-[(3-fluorocyclopentyl)iminomethyl]buta-1,3-diene-1,3-diamine?
(1Z)-3-N-[[2-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]methyl]-2-[(3-fluorocyclopentyl)iminomethyl]buta-1,3-diene-1,3-diamine has a molecular weight of 489.52 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-N-[[2-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]methyl]-2-[(3-fluorocyclopentyl)iminomethyl]buta-1,3-diene-1,3-diamine is sourced from PubChem (CID 157047857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).