N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[7-[(3R)-3-methylpiperazin-1-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

About N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[7-[(3R)-3-methylpiperazin-1-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[7-[(3R)-3-methylpiperazin-1-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (PubChem CID 167218758) has the molecular formula C29H30ClFN6O2 and a molecular weight of 549.05 g/mol. Its IUPAC name is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[7-[(3R)-3-methylpiperazin-1-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

Molecular Properties

Compound Name	N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[7-[(3R)-3-methylpiperazin-1-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
PubChem CID	167218758
Molecular Formula	C29H30ClFN6O2
Molecular Weight	549.05 g/mol
Exact Mass	548.21
IUPAC Name	N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[7-[(3R)-3-methylpiperazin-1-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILES	C[C@@H]1CN(c2cc(-c3cc(F)cc(-c4ccc(N(C=O)/C=C\N(C)C)c(Cl)c4)c3O)cc3[nH]cnc23)CCN1
InChI	InChI=1S/C29H30ClFN6O2/c1-18-15-36(7-6-32-18)27-12-20(11-25-28(27)34-16-33-25)23-14-21(31)13-22(29(23)39)19-4-5-26(24(30)10-19)37(17-38)9-8-35(2)3/h4-5,8-14,16-18,32,39H,6-7,15H2,1-3H3,(H,33,34)/b9-8-/t18-/m1/s1
InChIKey	JDJCTHOMDJHIOS-CNZFZVQHSA-N
XLogP	5.19
TPSA	87.73 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.05
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[7-[(3R)-3-methylpiperazin-1-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

The IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[7-[(3R)-3-methylpiperazin-1-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (CID 167218758) is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[7-[(3R)-3-methylpiperazin-1-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

What is the SMILES notation for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[7-[(3R)-3-methylpiperazin-1-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

The canonical SMILES for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[7-[(3R)-3-methylpiperazin-1-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is C[C@@H]1CN(c2cc(-c3cc(F)cc(-c4ccc(N(C=O)/C=C\N(C)C)c(Cl)c4)c3O)cc3[nH]cnc23)CCN1.

What is the InChIKey of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[7-[(3R)-3-methylpiperazin-1-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

The InChIKey is JDJCTHOMDJHIOS-CNZFZVQHSA-N. The full InChI is InChI=1S/C29H30ClFN6O2/c1-18-15-36(7-6-32-18)27-12-20(11-25-28(27)34-16-33-25)23-14-21(31)13-22(29(23)39)19-4-5-26(24(30)10-19)37(17-38)9-8-35(2)3/h4-5,8-14,16-18,32,39H,6-7,15H2,1-3H3,(H,33,34)/b9-8-/t18-/m1/s1.

What are the key properties of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[7-[(3R)-3-methylpiperazin-1-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[7-[(3R)-3-methylpiperazin-1-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide has a molecular weight of 549.05 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[7-[(3R)-3-methylpiperazin-1-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is sourced from PubChem (CID 167218758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).