2-amino-6-[5-(2-fluoro-4-methylanilino)-2-hydroxyphenyl]-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide

C25H22FN5O2 — CID 135505817

IUPAC2-amino-6-[5-(2-fluoro-4-methylanilino)-2-hydroxyphenyl]-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
SMILESCc1ccc(Nc2ccc(O)c(-c3ccc(C(=O)NCc4ccccn4)c(N)n3)c2)c(F)c1
InChIInChI=1S/C25H22FN5O2/c1-15-5-8-22(20(26)12-15)30-16-6-10-23(32)19(13-16)21-9-7-18(24(27)31-21)25(33)29-14-17-4-2-3-11-28-17/h2-13,30,32H,14H2,1H3,(H2,27,31)(H,29,33)
InChIKeyJKCSQDGDVULBDB-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.55
Rot. Bonds6

About 2-amino-6-[5-(2-fluoro-4-methylanilino)-2-hydroxyphenyl]-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide

2-amino-6-[5-(2-fluoro-4-methylanilino)-2-hydroxyphenyl]-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 135505817) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-amino-6-[5-(2-fluoro-4-methylanilino)-2-hydroxyphenyl]-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-[5-(2-fluoro-4-methylanilino)-2-hydroxyphenyl]-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
PubChem CID135505817
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name2-amino-6-[5-(2-fluoro-4-methylanilino)-2-hydroxyphenyl]-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
SMILESCc1ccc(Nc2ccc(O)c(-c3ccc(C(=O)NCc4ccccn4)c(N)n3)c2)c(F)c1
InChIInChI=1S/C25H22FN5O2/c1-15-5-8-22(20(26)12-15)30-16-6-10-23(32)19(13-16)21-9-7-18(24(27)31-21)25(33)29-14-17-4-2-3-11-28-17/h2-13,30,32H,14H2,1H3,(H2,27,31)(H,29,33)
InChIKeyJKCSQDGDVULBDB-UHFFFAOYSA-N
XLogP4.55
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[5-(2-fluoro-4-methylanilino)-2-hydroxyphenyl]-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-6-[5-(2-fluoro-4-methylanilino)-2-hydroxyphenyl]-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide (CID 135505817) is 2-amino-6-[5-(2-fluoro-4-methylanilino)-2-hydroxyphenyl]-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-6-[5-(2-fluoro-4-methylanilino)-2-hydroxyphenyl]-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-6-[5-(2-fluoro-4-methylanilino)-2-hydroxyphenyl]-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide is Cc1ccc(Nc2ccc(O)c(-c3ccc(C(=O)NCc4ccccn4)c(N)n3)c2)c(F)c1.
What is the InChIKey of 2-amino-6-[5-(2-fluoro-4-methylanilino)-2-hydroxyphenyl]-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is JKCSQDGDVULBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-15-5-8-22(20(26)12-15)30-16-6-10-23(32)19(13-16)21-9-7-18(24(27)31-21)25(33)29-14-17-4-2-3-11-28-17/h2-13,30,32H,14H2,1H3,(H2,27,31)(H,29,33).
What are the key properties of 2-amino-6-[5-(2-fluoro-4-methylanilino)-2-hydroxyphenyl]-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide?
2-amino-6-[5-(2-fluoro-4-methylanilino)-2-hydroxyphenyl]-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[5-(2-fluoro-4-methylanilino)-2-hydroxyphenyl]-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 135505817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).