2-[4-[2-[1,2-diamino-2-[5-fluoro-2-[1-(2-hydroxyethyl)indazol-5-yl]oxyphenyl]ethyl]-4-fluorophenoxy]-2-methanimidoylanilino]ethanol

C32H32F2N6O4 — CID 118636656

IUPAC2-[4-[2-[1,2-diamino-2-[5-fluoro-2-[1-(2-hydroxyethyl)indazol-5-yl]oxyphenyl]ethyl]-4-fluorophenoxy]-2-methanimidoylanilino]ethanol
SMILES[H]/N=C/c1cc(Oc2ccc(F)cc2C(N)C(N)c2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)ccc1NCCO
InChIInChI=1S/C32H32F2N6O4/c33-21-1-7-29(43-23-3-5-27(38-9-11-41)19(13-23)17-35)25(15-21)31(36)32(37)26-16-22(34)2-8-30(26)44-24-4-6-28-20(14-24)18-39-40(28)10-12-42/h1-8,13-18,31-32,35,38,41-42H,9-12,36-37H2/b35-17+
InChIKeyHHDUHJDDLTVQGY-XJECJHNESA-N
MW602.64 g/mol
LogP4.99
Rot. Bonds13

About 2-[4-[2-[1,2-diamino-2-[5-fluoro-2-[1-(2-hydroxyethyl)indazol-5-yl]oxyphenyl]ethyl]-4-fluorophenoxy]-2-methanimidoylanilino]ethanol

2-[4-[2-[1,2-diamino-2-[5-fluoro-2-[1-(2-hydroxyethyl)indazol-5-yl]oxyphenyl]ethyl]-4-fluorophenoxy]-2-methanimidoylanilino]ethanol (PubChem CID 118636656) has the molecular formula C32H32F2N6O4 and a molecular weight of 602.64 g/mol. Its IUPAC name is 2-[4-[2-[1,2-diamino-2-[5-fluoro-2-[1-(2-hydroxyethyl)indazol-5-yl]oxyphenyl]ethyl]-4-fluorophenoxy]-2-methanimidoylanilino]ethanol.

Molecular Properties

Compound Name2-[4-[2-[1,2-diamino-2-[5-fluoro-2-[1-(2-hydroxyethyl)indazol-5-yl]oxyphenyl]ethyl]-4-fluorophenoxy]-2-methanimidoylanilino]ethanol
PubChem CID118636656
Molecular FormulaC32H32F2N6O4
Molecular Weight602.64 g/mol
Exact Mass602.25
IUPAC Name2-[4-[2-[1,2-diamino-2-[5-fluoro-2-[1-(2-hydroxyethyl)indazol-5-yl]oxyphenyl]ethyl]-4-fluorophenoxy]-2-methanimidoylanilino]ethanol
SMILES[H]/N=C/c1cc(Oc2ccc(F)cc2C(N)C(N)c2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)ccc1NCCO
InChIInChI=1S/C32H32F2N6O4/c33-21-1-7-29(43-23-3-5-27(38-9-11-41)19(13-23)17-35)25(15-21)31(36)32(37)26-16-22(34)2-8-30(26)44-24-4-6-28-20(14-24)18-39-40(28)10-12-42/h1-8,13-18,31-32,35,38,41-42H,9-12,36-37H2/b35-17+
InChIKeyHHDUHJDDLTVQGY-XJECJHNESA-N
XLogP4.99
TPSA164.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.64
LogP ≤ 54.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1,2-diamino-2-[5-fluoro-2-[1-(2-hydroxyethyl)indazol-5-yl]oxyphenyl]ethyl]-4-fluorophenoxy]-2-methanimidoylanilino]ethanol?
The IUPAC name of 2-[4-[2-[1,2-diamino-2-[5-fluoro-2-[1-(2-hydroxyethyl)indazol-5-yl]oxyphenyl]ethyl]-4-fluorophenoxy]-2-methanimidoylanilino]ethanol (CID 118636656) is 2-[4-[2-[1,2-diamino-2-[5-fluoro-2-[1-(2-hydroxyethyl)indazol-5-yl]oxyphenyl]ethyl]-4-fluorophenoxy]-2-methanimidoylanilino]ethanol.
What is the SMILES notation for 2-[4-[2-[1,2-diamino-2-[5-fluoro-2-[1-(2-hydroxyethyl)indazol-5-yl]oxyphenyl]ethyl]-4-fluorophenoxy]-2-methanimidoylanilino]ethanol?
The canonical SMILES for 2-[4-[2-[1,2-diamino-2-[5-fluoro-2-[1-(2-hydroxyethyl)indazol-5-yl]oxyphenyl]ethyl]-4-fluorophenoxy]-2-methanimidoylanilino]ethanol is [H]/N=C/c1cc(Oc2ccc(F)cc2C(N)C(N)c2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)ccc1NCCO.
What is the InChIKey of 2-[4-[2-[1,2-diamino-2-[5-fluoro-2-[1-(2-hydroxyethyl)indazol-5-yl]oxyphenyl]ethyl]-4-fluorophenoxy]-2-methanimidoylanilino]ethanol?
The InChIKey is HHDUHJDDLTVQGY-XJECJHNESA-N. The full InChI is InChI=1S/C32H32F2N6O4/c33-21-1-7-29(43-23-3-5-27(38-9-11-41)19(13-23)17-35)25(15-21)31(36)32(37)26-16-22(34)2-8-30(26)44-24-4-6-28-20(14-24)18-39-40(28)10-12-42/h1-8,13-18,31-32,35,38,41-42H,9-12,36-37H2/b35-17+.
What are the key properties of 2-[4-[2-[1,2-diamino-2-[5-fluoro-2-[1-(2-hydroxyethyl)indazol-5-yl]oxyphenyl]ethyl]-4-fluorophenoxy]-2-methanimidoylanilino]ethanol?
2-[4-[2-[1,2-diamino-2-[5-fluoro-2-[1-(2-hydroxyethyl)indazol-5-yl]oxyphenyl]ethyl]-4-fluorophenoxy]-2-methanimidoylanilino]ethanol has a molecular weight of 602.64 g/mol, XLogP of 4.99, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[1,2-diamino-2-[5-fluoro-2-[1-(2-hydroxyethyl)indazol-5-yl]oxyphenyl]ethyl]-4-fluorophenoxy]-2-methanimidoylanilino]ethanol is sourced from PubChem (CID 118636656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).