(Z)-2-[4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3,5,6-tetrafluorophenyl]-5-[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-iminoprop-1-en-1-amine

C33H16F12N6 — CID 137455615

IUPAC(Z)-2-[4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3,5,6-tetrafluorophenyl]-5-[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-iminoprop-1-en-1-amine
SMILES[H]/N=C/C(=C\N)c1c(F)c(F)c(-c2cc(-c3c(F)c(F)c(C(=C/N)/C=N/[H])c(F)c3F)cc(-c3c(F)c(F)c(-c4cn[nH]c4)c(F)c3F)c2)c(F)c1F
InChIInChI=1S/C33H16F12N6/c34-22-16(23(35)29(41)19(28(22)40)13(4-46)5-47)10-1-11(17-24(36)30(42)20(14(6-48)7-49)31(43)25(17)37)3-12(2-10)18-26(38)32(44)21(33(45)27(18)39)15-8-50-51-9-15/h1-9,46,48H,47,49H2,(H,50,51)/b13-5+,14-7+,46-4+,48-6+
InChIKeyXFKAERUTQRFLFB-DCFBVEKISA-N
MW724.51 g/mol
LogP8.65
Rot. Bonds8

About (Z)-2-[4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3,5,6-tetrafluorophenyl]-5-[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-iminoprop-1-en-1-amine

(Z)-2-[4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3,5,6-tetrafluorophenyl]-5-[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-iminoprop-1-en-1-amine (PubChem CID 137455615) has the molecular formula C33H16F12N6 and a molecular weight of 724.51 g/mol. Its IUPAC name is (Z)-2-[4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3,5,6-tetrafluorophenyl]-5-[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-iminoprop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-2-[4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3,5,6-tetrafluorophenyl]-5-[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-iminoprop-1-en-1-amine
PubChem CID137455615
Molecular FormulaC33H16F12N6
Molecular Weight724.51 g/mol
Exact Mass724.12
IUPAC Name(Z)-2-[4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3,5,6-tetrafluorophenyl]-5-[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-iminoprop-1-en-1-amine
SMILES[H]/N=C/C(=C\N)c1c(F)c(F)c(-c2cc(-c3c(F)c(F)c(C(=C/N)/C=N/[H])c(F)c3F)cc(-c3c(F)c(F)c(-c4cn[nH]c4)c(F)c3F)c2)c(F)c1F
InChIInChI=1S/C33H16F12N6/c34-22-16(23(35)29(41)19(28(22)40)13(4-46)5-47)10-1-11(17-24(36)30(42)20(14(6-48)7-49)31(43)25(17)37)3-12(2-10)18-26(38)32(44)21(33(45)27(18)39)15-8-50-51-9-15/h1-9,46,48H,47,49H2,(H,50,51)/b13-5+,14-7+,46-4+,48-6+
InChIKeyXFKAERUTQRFLFB-DCFBVEKISA-N
XLogP8.65
TPSA128.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.51
LogP ≤ 58.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z)-2-[4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3,5,6-tetrafluorophenyl]-5-[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-iminoprop-1-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3,5,6-tetrafluorophenyl]-5-[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-iminoprop-1-en-1-amine?
The IUPAC name of (Z)-2-[4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3,5,6-tetrafluorophenyl]-5-[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-iminoprop-1-en-1-amine (CID 137455615) is (Z)-2-[4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3,5,6-tetrafluorophenyl]-5-[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-iminoprop-1-en-1-amine.
What is the SMILES notation for (Z)-2-[4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3,5,6-tetrafluorophenyl]-5-[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-iminoprop-1-en-1-amine?
The canonical SMILES for (Z)-2-[4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3,5,6-tetrafluorophenyl]-5-[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-iminoprop-1-en-1-amine is [H]/N=C/C(=C\N)c1c(F)c(F)c(-c2cc(-c3c(F)c(F)c(C(=C/N)/C=N/[H])c(F)c3F)cc(-c3c(F)c(F)c(-c4cn[nH]c4)c(F)c3F)c2)c(F)c1F.
What is the InChIKey of (Z)-2-[4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3,5,6-tetrafluorophenyl]-5-[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-iminoprop-1-en-1-amine?
The InChIKey is XFKAERUTQRFLFB-DCFBVEKISA-N. The full InChI is InChI=1S/C33H16F12N6/c34-22-16(23(35)29(41)19(28(22)40)13(4-46)5-47)10-1-11(17-24(36)30(42)20(14(6-48)7-49)31(43)25(17)37)3-12(2-10)18-26(38)32(44)21(33(45)27(18)39)15-8-50-51-9-15/h1-9,46,48H,47,49H2,(H,50,51)/b13-5+,14-7+,46-4+,48-6+.
What are the key properties of (Z)-2-[4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3,5,6-tetrafluorophenyl]-5-[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-iminoprop-1-en-1-amine?
(Z)-2-[4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3,5,6-tetrafluorophenyl]-5-[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-iminoprop-1-en-1-amine has a molecular weight of 724.51 g/mol, XLogP of 8.65, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3,5,6-tetrafluorophenyl]-5-[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-iminoprop-1-en-1-amine is sourced from PubChem (CID 137455615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).