N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(4-propan-2-ylpiperazin-1-yl)indazol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

C32H36ClFN6O2 — CID 166167260

IUPACN-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(4-propan-2-ylpiperazin-1-yl)indazol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILESCC(C)N1CCN(c2cc(-c3cc(F)cc(-c4ccc(N(C=O)/C=C\N(C)C)c(Cl)c4)c3O)cc3c2cnn3C)CC1
InChIInChI=1S/C32H36ClFN6O2/c1-21(2)38-10-12-39(13-11-38)31-16-23(15-30-27(31)19-35-37(30)5)26-18-24(34)17-25(32(26)42)22-6-7-29(28(33)14-22)40(20-41)9-8-36(3)4/h6-9,14-21,42H,10-13H2,1-5H3/b9-8-
InChIKeyBFRIYKJFTQCZPA-HJWRWDBZSA-N
MW591.13 g/mol
LogP5.93
Rot. Bonds8

About N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(4-propan-2-ylpiperazin-1-yl)indazol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(4-propan-2-ylpiperazin-1-yl)indazol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (PubChem CID 166167260) has the molecular formula C32H36ClFN6O2 and a molecular weight of 591.13 g/mol. Its IUPAC name is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(4-propan-2-ylpiperazin-1-yl)indazol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

Molecular Properties

Compound NameN-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(4-propan-2-ylpiperazin-1-yl)indazol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
PubChem CID166167260
Molecular FormulaC32H36ClFN6O2
Molecular Weight591.13 g/mol
Exact Mass590.26
IUPAC NameN-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(4-propan-2-ylpiperazin-1-yl)indazol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILESCC(C)N1CCN(c2cc(-c3cc(F)cc(-c4ccc(N(C=O)/C=C\N(C)C)c(Cl)c4)c3O)cc3c2cnn3C)CC1
InChIInChI=1S/C32H36ClFN6O2/c1-21(2)38-10-12-39(13-11-38)31-16-23(15-30-27(31)19-35-37(30)5)26-18-24(34)17-25(32(26)42)22-6-7-29(28(33)14-22)40(20-41)9-8-36(3)4/h6-9,14-21,42H,10-13H2,1-5H3/b9-8-
InChIKeyBFRIYKJFTQCZPA-HJWRWDBZSA-N
XLogP5.93
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.13
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(4-propan-2-ylpiperazin-1-yl)indazol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(4-propan-2-ylpiperazin-1-yl)indazol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (CID 166167260) is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(4-propan-2-ylpiperazin-1-yl)indazol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.
What is the SMILES notation for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(4-propan-2-ylpiperazin-1-yl)indazol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The canonical SMILES for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(4-propan-2-ylpiperazin-1-yl)indazol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is CC(C)N1CCN(c2cc(-c3cc(F)cc(-c4ccc(N(C=O)/C=C\N(C)C)c(Cl)c4)c3O)cc3c2cnn3C)CC1.
What is the InChIKey of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(4-propan-2-ylpiperazin-1-yl)indazol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The InChIKey is BFRIYKJFTQCZPA-HJWRWDBZSA-N. The full InChI is InChI=1S/C32H36ClFN6O2/c1-21(2)38-10-12-39(13-11-38)31-16-23(15-30-27(31)19-35-37(30)5)26-18-24(34)17-25(32(26)42)22-6-7-29(28(33)14-22)40(20-41)9-8-36(3)4/h6-9,14-21,42H,10-13H2,1-5H3/b9-8-.
What are the key properties of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(4-propan-2-ylpiperazin-1-yl)indazol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(4-propan-2-ylpiperazin-1-yl)indazol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide has a molecular weight of 591.13 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(4-propan-2-ylpiperazin-1-yl)indazol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is sourced from PubChem (CID 166167260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).