N-[3-(2-chloro-4,6-difluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-N-[(Z)-[1-[ethyl(methyl)amino]-2-hydroxyethylidene]amino]formamide

C22H21ClF6N6O3 — CID 162364495

IUPACN-[3-(2-chloro-4,6-difluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-N-[(Z)-[1-[ethyl(methyl)amino]-2-hydroxyethylidene]amino]formamide
SMILESCCN(C)/C(CO)=N\N(C=O)c1cc(OCC(F)(F)F)c2c(Nc3c(F)cc(F)cc3Cl)nn(C)c2c1F
InChIInChI=1S/C22H21ClF6N6O3/c1-4-33(2)16(8-36)31-35(10-37)14-7-15(38-9-22(27,28)29)17-20(18(14)26)34(3)32-21(17)30-19-12(23)5-11(24)6-13(19)25/h5-7,10,36H,4,8-9H2,1-3H3,(H,30,32)/b31-16-
InChIKeyJOCGIJCWWYEFEP-ACXHZZMFSA-N
MW566.89 g/mol
LogP4.55
Rot. Bonds9

About N-[3-(2-chloro-4,6-difluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-N-[(Z)-[1-[ethyl(methyl)amino]-2-hydroxyethylidene]amino]formamide

N-[3-(2-chloro-4,6-difluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-N-[(Z)-[1-[ethyl(methyl)amino]-2-hydroxyethylidene]amino]formamide (PubChem CID 162364495) has the molecular formula C22H21ClF6N6O3 and a molecular weight of 566.89 g/mol. Its IUPAC name is N-[3-(2-chloro-4,6-difluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-N-[(Z)-[1-[ethyl(methyl)amino]-2-hydroxyethylidene]amino]formamide.

Molecular Properties

Compound NameN-[3-(2-chloro-4,6-difluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-N-[(Z)-[1-[ethyl(methyl)amino]-2-hydroxyethylidene]amino]formamide
PubChem CID162364495
Molecular FormulaC22H21ClF6N6O3
Molecular Weight566.89 g/mol
Exact Mass566.13
IUPAC NameN-[3-(2-chloro-4,6-difluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-N-[(Z)-[1-[ethyl(methyl)amino]-2-hydroxyethylidene]amino]formamide
SMILESCCN(C)/C(CO)=N\N(C=O)c1cc(OCC(F)(F)F)c2c(Nc3c(F)cc(F)cc3Cl)nn(C)c2c1F
InChIInChI=1S/C22H21ClF6N6O3/c1-4-33(2)16(8-36)31-35(10-37)14-7-15(38-9-22(27,28)29)17-20(18(14)26)34(3)32-21(17)30-19-12(23)5-11(24)6-13(19)25/h5-7,10,36H,4,8-9H2,1-3H3,(H,30,32)/b31-16-
InChIKeyJOCGIJCWWYEFEP-ACXHZZMFSA-N
XLogP4.55
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.89
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-4,6-difluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-N-[(Z)-[1-[ethyl(methyl)amino]-2-hydroxyethylidene]amino]formamide?
The IUPAC name of N-[3-(2-chloro-4,6-difluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-N-[(Z)-[1-[ethyl(methyl)amino]-2-hydroxyethylidene]amino]formamide (CID 162364495) is N-[3-(2-chloro-4,6-difluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-N-[(Z)-[1-[ethyl(methyl)amino]-2-hydroxyethylidene]amino]formamide.
What is the SMILES notation for N-[3-(2-chloro-4,6-difluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-N-[(Z)-[1-[ethyl(methyl)amino]-2-hydroxyethylidene]amino]formamide?
The canonical SMILES for N-[3-(2-chloro-4,6-difluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-N-[(Z)-[1-[ethyl(methyl)amino]-2-hydroxyethylidene]amino]formamide is CCN(C)/C(CO)=N\N(C=O)c1cc(OCC(F)(F)F)c2c(Nc3c(F)cc(F)cc3Cl)nn(C)c2c1F.
What is the InChIKey of N-[3-(2-chloro-4,6-difluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-N-[(Z)-[1-[ethyl(methyl)amino]-2-hydroxyethylidene]amino]formamide?
The InChIKey is JOCGIJCWWYEFEP-ACXHZZMFSA-N. The full InChI is InChI=1S/C22H21ClF6N6O3/c1-4-33(2)16(8-36)31-35(10-37)14-7-15(38-9-22(27,28)29)17-20(18(14)26)34(3)32-21(17)30-19-12(23)5-11(24)6-13(19)25/h5-7,10,36H,4,8-9H2,1-3H3,(H,30,32)/b31-16-.
What are the key properties of N-[3-(2-chloro-4,6-difluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-N-[(Z)-[1-[ethyl(methyl)amino]-2-hydroxyethylidene]amino]formamide?
N-[3-(2-chloro-4,6-difluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-N-[(Z)-[1-[ethyl(methyl)amino]-2-hydroxyethylidene]amino]formamide has a molecular weight of 566.89 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-4,6-difluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-N-[(Z)-[1-[ethyl(methyl)amino]-2-hydroxyethylidene]amino]formamide is sourced from PubChem (CID 162364495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).