2-fluoro-1-N,4-N-bis[4-(pyridin-4-ylamino)phenyl]benzene-1,4-dicarboxamide

C30H23FN6O2 — CID 171423308

IUPAC2-fluoro-1-N,4-N-bis[4-(pyridin-4-ylamino)phenyl]benzene-1,4-dicarboxamide
SMILESO=C(Nc1ccc(Nc2ccncc2)cc1)c1ccc(C(=O)Nc2ccc(Nc3ccncc3)cc2)c(F)c1
InChIInChI=1S/C30H23FN6O2/c31-28-19-20(29(38)36-23-6-2-21(3-7-23)34-25-11-15-32-16-12-25)1-10-27(28)30(39)37-24-8-4-22(5-9-24)35-26-13-17-33-18-14-26/h1-19H,(H,32,34)(H,33,35)(H,36,38)(H,37,39)
InChIKeyKYUOONBYVNUYFN-UHFFFAOYSA-N
MW518.55 g/mol
LogP6.61
Rot. Bonds8

About 2-fluoro-1-N,4-N-bis[4-(pyridin-4-ylamino)phenyl]benzene-1,4-dicarboxamide

2-fluoro-1-N,4-N-bis[4-(pyridin-4-ylamino)phenyl]benzene-1,4-dicarboxamide (PubChem CID 171423308) has the molecular formula C30H23FN6O2 and a molecular weight of 518.55 g/mol. Its IUPAC name is 2-fluoro-1-N,4-N-bis[4-(pyridin-4-ylamino)phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-fluoro-1-N,4-N-bis[4-(pyridin-4-ylamino)phenyl]benzene-1,4-dicarboxamide
PubChem CID171423308
Molecular FormulaC30H23FN6O2
Molecular Weight518.55 g/mol
Exact Mass518.19
IUPAC Name2-fluoro-1-N,4-N-bis[4-(pyridin-4-ylamino)phenyl]benzene-1,4-dicarboxamide
SMILESO=C(Nc1ccc(Nc2ccncc2)cc1)c1ccc(C(=O)Nc2ccc(Nc3ccncc3)cc2)c(F)c1
InChIInChI=1S/C30H23FN6O2/c31-28-19-20(29(38)36-23-6-2-21(3-7-23)34-25-11-15-32-16-12-25)1-10-27(28)30(39)37-24-8-4-22(5-9-24)35-26-13-17-33-18-14-26/h1-19H,(H,32,34)(H,33,35)(H,36,38)(H,37,39)
InChIKeyKYUOONBYVNUYFN-UHFFFAOYSA-N
XLogP6.61
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.55
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-N,4-N-bis[4-(pyridin-4-ylamino)phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 2-fluoro-1-N,4-N-bis[4-(pyridin-4-ylamino)phenyl]benzene-1,4-dicarboxamide (CID 171423308) is 2-fluoro-1-N,4-N-bis[4-(pyridin-4-ylamino)phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 2-fluoro-1-N,4-N-bis[4-(pyridin-4-ylamino)phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 2-fluoro-1-N,4-N-bis[4-(pyridin-4-ylamino)phenyl]benzene-1,4-dicarboxamide is O=C(Nc1ccc(Nc2ccncc2)cc1)c1ccc(C(=O)Nc2ccc(Nc3ccncc3)cc2)c(F)c1.
What is the InChIKey of 2-fluoro-1-N,4-N-bis[4-(pyridin-4-ylamino)phenyl]benzene-1,4-dicarboxamide?
The InChIKey is KYUOONBYVNUYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN6O2/c31-28-19-20(29(38)36-23-6-2-21(3-7-23)34-25-11-15-32-16-12-25)1-10-27(28)30(39)37-24-8-4-22(5-9-24)35-26-13-17-33-18-14-26/h1-19H,(H,32,34)(H,33,35)(H,36,38)(H,37,39).
What are the key properties of 2-fluoro-1-N,4-N-bis[4-(pyridin-4-ylamino)phenyl]benzene-1,4-dicarboxamide?
2-fluoro-1-N,4-N-bis[4-(pyridin-4-ylamino)phenyl]benzene-1,4-dicarboxamide has a molecular weight of 518.55 g/mol, XLogP of 6.61, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-N,4-N-bis[4-(pyridin-4-ylamino)phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 171423308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).