N-[2-fluoro-5-(pyridin-4-ylamino)phenyl]-4-[(7-isocyanonaphthalen-1-yl)amino]benzamide

C29H20FN5O — CID 169055275

IUPACN-[2-fluoro-5-(pyridin-4-ylamino)phenyl]-4-[(7-isocyanonaphthalen-1-yl)amino]benzamide
SMILES[C-]#[N+]c1ccc2cccc(Nc3ccc(C(=O)Nc4cc(Nc5ccncc5)ccc4F)cc3)c2c1
InChIInChI=1S/C29H20FN5O/c1-31-23-10-5-19-3-2-4-27(25(19)17-23)34-21-8-6-20(7-9-21)29(36)35-28-18-24(11-12-26(28)30)33-22-13-15-32-16-14-22/h2-18,34H,(H,32,33)(H,35,36)
InChIKeyHKXHBUGFNINAPO-UHFFFAOYSA-N
MW473.51 g/mol
LogP7.66
Rot. Bonds6

About N-[2-fluoro-5-(pyridin-4-ylamino)phenyl]-4-[(7-isocyanonaphthalen-1-yl)amino]benzamide

N-[2-fluoro-5-(pyridin-4-ylamino)phenyl]-4-[(7-isocyanonaphthalen-1-yl)amino]benzamide (PubChem CID 169055275) has the molecular formula C29H20FN5O and a molecular weight of 473.51 g/mol. Its IUPAC name is N-[2-fluoro-5-(pyridin-4-ylamino)phenyl]-4-[(7-isocyanonaphthalen-1-yl)amino]benzamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(pyridin-4-ylamino)phenyl]-4-[(7-isocyanonaphthalen-1-yl)amino]benzamide
PubChem CID169055275
Molecular FormulaC29H20FN5O
Molecular Weight473.51 g/mol
Exact Mass473.17
IUPAC NameN-[2-fluoro-5-(pyridin-4-ylamino)phenyl]-4-[(7-isocyanonaphthalen-1-yl)amino]benzamide
SMILES[C-]#[N+]c1ccc2cccc(Nc3ccc(C(=O)Nc4cc(Nc5ccncc5)ccc4F)cc3)c2c1
InChIInChI=1S/C29H20FN5O/c1-31-23-10-5-19-3-2-4-27(25(19)17-23)34-21-8-6-20(7-9-21)29(36)35-28-18-24(11-12-26(28)30)33-22-13-15-32-16-14-22/h2-18,34H,(H,32,33)(H,35,36)
InChIKeyHKXHBUGFNINAPO-UHFFFAOYSA-N
XLogP7.66
TPSA70.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.51
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(pyridin-4-ylamino)phenyl]-4-[(7-isocyanonaphthalen-1-yl)amino]benzamide?
The IUPAC name of N-[2-fluoro-5-(pyridin-4-ylamino)phenyl]-4-[(7-isocyanonaphthalen-1-yl)amino]benzamide (CID 169055275) is N-[2-fluoro-5-(pyridin-4-ylamino)phenyl]-4-[(7-isocyanonaphthalen-1-yl)amino]benzamide.
What is the SMILES notation for N-[2-fluoro-5-(pyridin-4-ylamino)phenyl]-4-[(7-isocyanonaphthalen-1-yl)amino]benzamide?
The canonical SMILES for N-[2-fluoro-5-(pyridin-4-ylamino)phenyl]-4-[(7-isocyanonaphthalen-1-yl)amino]benzamide is [C-]#[N+]c1ccc2cccc(Nc3ccc(C(=O)Nc4cc(Nc5ccncc5)ccc4F)cc3)c2c1.
What is the InChIKey of N-[2-fluoro-5-(pyridin-4-ylamino)phenyl]-4-[(7-isocyanonaphthalen-1-yl)amino]benzamide?
The InChIKey is HKXHBUGFNINAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN5O/c1-31-23-10-5-19-3-2-4-27(25(19)17-23)34-21-8-6-20(7-9-21)29(36)35-28-18-24(11-12-26(28)30)33-22-13-15-32-16-14-22/h2-18,34H,(H,32,33)(H,35,36).
What are the key properties of N-[2-fluoro-5-(pyridin-4-ylamino)phenyl]-4-[(7-isocyanonaphthalen-1-yl)amino]benzamide?
N-[2-fluoro-5-(pyridin-4-ylamino)phenyl]-4-[(7-isocyanonaphthalen-1-yl)amino]benzamide has a molecular weight of 473.51 g/mol, XLogP of 7.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(pyridin-4-ylamino)phenyl]-4-[(7-isocyanonaphthalen-1-yl)amino]benzamide is sourced from PubChem (CID 169055275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).