N-[(5E,7Z)-3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-6-fluoro-4-methylidenenona-1,5,7-trien-2-yl]-1H-imidazol-2-amine

C33H34ClF2N5 — CID 170229606

IUPACN-[(5E,7Z)-3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-6-fluoro-4-methylidenenona-1,5,7-trien-2-yl]-1H-imidazol-2-amine
SMILESC=C(/C=C(F)\C=C/C)C(C(=C)Nc1ncc[nH]1)N1Cc2c(F)cc(-c3ccc(C4CCNCC4)cc3)c(Cl)c2C1=C
InChIInChI=1S/C33H34ClF2N5/c1-5-6-26(35)17-20(2)32(21(3)40-33-38-15-16-39-33)41-19-28-29(36)18-27(31(34)30(28)22(41)4)25-9-7-23(8-10-25)24-11-13-37-14-12-24/h5-10,15-18,24,32,37H,2-4,11-14,19H2,1H3,(H2,38,39,40)/b6-5-,26-17+
InChIKeyZEGSGDZIIKHTFW-AOHKIJHZSA-N
MW574.12 g/mol
LogP8.10
Rot. Bonds9

About N-[(5E,7Z)-3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-6-fluoro-4-methylidenenona-1,5,7-trien-2-yl]-1H-imidazol-2-amine

N-[(5E,7Z)-3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-6-fluoro-4-methylidenenona-1,5,7-trien-2-yl]-1H-imidazol-2-amine (PubChem CID 170229606) has the molecular formula C33H34ClF2N5 and a molecular weight of 574.12 g/mol. Its IUPAC name is N-[(5E,7Z)-3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-6-fluoro-4-methylidenenona-1,5,7-trien-2-yl]-1H-imidazol-2-amine.

Molecular Properties

Compound NameN-[(5E,7Z)-3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-6-fluoro-4-methylidenenona-1,5,7-trien-2-yl]-1H-imidazol-2-amine
PubChem CID170229606
Molecular FormulaC33H34ClF2N5
Molecular Weight574.12 g/mol
Exact Mass573.25
IUPAC NameN-[(5E,7Z)-3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-6-fluoro-4-methylidenenona-1,5,7-trien-2-yl]-1H-imidazol-2-amine
SMILESC=C(/C=C(F)\C=C/C)C(C(=C)Nc1ncc[nH]1)N1Cc2c(F)cc(-c3ccc(C4CCNCC4)cc3)c(Cl)c2C1=C
InChIInChI=1S/C33H34ClF2N5/c1-5-6-26(35)17-20(2)32(21(3)40-33-38-15-16-39-33)41-19-28-29(36)18-27(31(34)30(28)22(41)4)25-9-7-23(8-10-25)24-11-13-37-14-12-24/h5-10,15-18,24,32,37H,2-4,11-14,19H2,1H3,(H2,38,39,40)/b6-5-,26-17+
InChIKeyZEGSGDZIIKHTFW-AOHKIJHZSA-N
XLogP8.10
TPSA55.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.12
LogP ≤ 58.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(5E,7Z)-3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-6-fluoro-4-methylidenenona-1,5,7-trien-2-yl]-1H-imidazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5E,7Z)-3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-6-fluoro-4-methylidenenona-1,5,7-trien-2-yl]-1H-imidazol-2-amine?
The IUPAC name of N-[(5E,7Z)-3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-6-fluoro-4-methylidenenona-1,5,7-trien-2-yl]-1H-imidazol-2-amine (CID 170229606) is N-[(5E,7Z)-3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-6-fluoro-4-methylidenenona-1,5,7-trien-2-yl]-1H-imidazol-2-amine.
What is the SMILES notation for N-[(5E,7Z)-3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-6-fluoro-4-methylidenenona-1,5,7-trien-2-yl]-1H-imidazol-2-amine?
The canonical SMILES for N-[(5E,7Z)-3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-6-fluoro-4-methylidenenona-1,5,7-trien-2-yl]-1H-imidazol-2-amine is C=C(/C=C(F)\C=C/C)C(C(=C)Nc1ncc[nH]1)N1Cc2c(F)cc(-c3ccc(C4CCNCC4)cc3)c(Cl)c2C1=C.
What is the InChIKey of N-[(5E,7Z)-3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-6-fluoro-4-methylidenenona-1,5,7-trien-2-yl]-1H-imidazol-2-amine?
The InChIKey is ZEGSGDZIIKHTFW-AOHKIJHZSA-N. The full InChI is InChI=1S/C33H34ClF2N5/c1-5-6-26(35)17-20(2)32(21(3)40-33-38-15-16-39-33)41-19-28-29(36)18-27(31(34)30(28)22(41)4)25-9-7-23(8-10-25)24-11-13-37-14-12-24/h5-10,15-18,24,32,37H,2-4,11-14,19H2,1H3,(H2,38,39,40)/b6-5-,26-17+.
What are the key properties of N-[(5E,7Z)-3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-6-fluoro-4-methylidenenona-1,5,7-trien-2-yl]-1H-imidazol-2-amine?
N-[(5E,7Z)-3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-6-fluoro-4-methylidenenona-1,5,7-trien-2-yl]-1H-imidazol-2-amine has a molecular weight of 574.12 g/mol, XLogP of 8.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E,7Z)-3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-6-fluoro-4-methylidenenona-1,5,7-trien-2-yl]-1H-imidazol-2-amine is sourced from PubChem (CID 170229606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).