2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-(1-phenylpyrrolo[3,2-b]pyridin-3-yl)phenol

C25H24FN5O — CID 175691815

IUPAC2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-(1-phenylpyrrolo[3,2-b]pyridin-3-yl)phenol
SMILESCN1CCN(/N=C/c2cc(-c3cn(-c4ccccc4)c4cccnc34)cc(F)c2O)CC1
InChIInChI=1S/C25H24FN5O/c1-29-10-12-30(13-11-29)28-16-19-14-18(15-22(26)25(19)32)21-17-31(20-6-3-2-4-7-20)23-8-5-9-27-24(21)23/h2-9,14-17,32H,10-13H2,1H3/b28-16+
InChIKeyCWUGNORUCCQNOF-LQKURTRISA-N
MW429.50 g/mol
LogP4.12
Rot. Bonds4

About 2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-(1-phenylpyrrolo[3,2-b]pyridin-3-yl)phenol

2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-(1-phenylpyrrolo[3,2-b]pyridin-3-yl)phenol (PubChem CID 175691815) has the molecular formula C25H24FN5O and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-(1-phenylpyrrolo[3,2-b]pyridin-3-yl)phenol.

Molecular Properties

Compound Name2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-(1-phenylpyrrolo[3,2-b]pyridin-3-yl)phenol
PubChem CID175691815
Molecular FormulaC25H24FN5O
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC Name2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-(1-phenylpyrrolo[3,2-b]pyridin-3-yl)phenol
SMILESCN1CCN(/N=C/c2cc(-c3cn(-c4ccccc4)c4cccnc34)cc(F)c2O)CC1
InChIInChI=1S/C25H24FN5O/c1-29-10-12-30(13-11-29)28-16-19-14-18(15-22(26)25(19)32)21-17-31(20-6-3-2-4-7-20)23-8-5-9-27-24(21)23/h2-9,14-17,32H,10-13H2,1H3/b28-16+
InChIKeyCWUGNORUCCQNOF-LQKURTRISA-N
XLogP4.12
TPSA56.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-(1-phenylpyrrolo[3,2-b]pyridin-3-yl)phenol?
The IUPAC name of 2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-(1-phenylpyrrolo[3,2-b]pyridin-3-yl)phenol (CID 175691815) is 2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-(1-phenylpyrrolo[3,2-b]pyridin-3-yl)phenol.
What is the SMILES notation for 2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-(1-phenylpyrrolo[3,2-b]pyridin-3-yl)phenol?
The canonical SMILES for 2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-(1-phenylpyrrolo[3,2-b]pyridin-3-yl)phenol is CN1CCN(/N=C/c2cc(-c3cn(-c4ccccc4)c4cccnc34)cc(F)c2O)CC1.
What is the InChIKey of 2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-(1-phenylpyrrolo[3,2-b]pyridin-3-yl)phenol?
The InChIKey is CWUGNORUCCQNOF-LQKURTRISA-N. The full InChI is InChI=1S/C25H24FN5O/c1-29-10-12-30(13-11-29)28-16-19-14-18(15-22(26)25(19)32)21-17-31(20-6-3-2-4-7-20)23-8-5-9-27-24(21)23/h2-9,14-17,32H,10-13H2,1H3/b28-16+.
What are the key properties of 2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-(1-phenylpyrrolo[3,2-b]pyridin-3-yl)phenol?
2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-(1-phenylpyrrolo[3,2-b]pyridin-3-yl)phenol has a molecular weight of 429.50 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-(1-phenylpyrrolo[3,2-b]pyridin-3-yl)phenol is sourced from PubChem (CID 175691815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).