6-[(5-fluoro-2-pyridinyl)amino]-4-[2-methoxy-4-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide

C21H21FN6O3 — CID 155549032

IUPAC6-[(5-fluoro-2-pyridinyl)amino]-4-[2-methoxy-4-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1ccc(Nc2cc(Nc3ccc(F)cn3)ncc2C(=O)NC)c(OC)c1
InChIInChI=1S/C21H21FN6O3/c1-23-20(29)12-4-6-15(17(8-12)31-3)27-16-9-19(26-11-14(16)21(30)24-2)28-18-7-5-13(22)10-25-18/h4-11H,1-3H3,(H,23,29)(H,24,30)(H2,25,26,27,28)
InChIKeyJIWRQUFLHUPUNO-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.83
Rot. Bonds7

About 6-[(5-fluoro-2-pyridinyl)amino]-4-[2-methoxy-4-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide

6-[(5-fluoro-2-pyridinyl)amino]-4-[2-methoxy-4-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide (PubChem CID 155549032) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is 6-[(5-fluoro-2-pyridinyl)amino]-4-[2-methoxy-4-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(5-fluoro-2-pyridinyl)amino]-4-[2-methoxy-4-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide
PubChem CID155549032
Molecular FormulaC21H21FN6O3
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Name6-[(5-fluoro-2-pyridinyl)amino]-4-[2-methoxy-4-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1ccc(Nc2cc(Nc3ccc(F)cn3)ncc2C(=O)NC)c(OC)c1
InChIInChI=1S/C21H21FN6O3/c1-23-20(29)12-4-6-15(17(8-12)31-3)27-16-9-19(26-11-14(16)21(30)24-2)28-18-7-5-13(22)10-25-18/h4-11H,1-3H3,(H,23,29)(H,24,30)(H2,25,26,27,28)
InChIKeyJIWRQUFLHUPUNO-UHFFFAOYSA-N
XLogP2.83
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-fluoro-2-pyridinyl)amino]-4-[2-methoxy-4-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-[(5-fluoro-2-pyridinyl)amino]-4-[2-methoxy-4-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide (CID 155549032) is 6-[(5-fluoro-2-pyridinyl)amino]-4-[2-methoxy-4-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-[(5-fluoro-2-pyridinyl)amino]-4-[2-methoxy-4-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-[(5-fluoro-2-pyridinyl)amino]-4-[2-methoxy-4-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide is CNC(=O)c1ccc(Nc2cc(Nc3ccc(F)cn3)ncc2C(=O)NC)c(OC)c1.
What is the InChIKey of 6-[(5-fluoro-2-pyridinyl)amino]-4-[2-methoxy-4-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide?
The InChIKey is JIWRQUFLHUPUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3/c1-23-20(29)12-4-6-15(17(8-12)31-3)27-16-9-19(26-11-14(16)21(30)24-2)28-18-7-5-13(22)10-25-18/h4-11H,1-3H3,(H,23,29)(H,24,30)(H2,25,26,27,28).
What are the key properties of 6-[(5-fluoro-2-pyridinyl)amino]-4-[2-methoxy-4-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide?
6-[(5-fluoro-2-pyridinyl)amino]-4-[2-methoxy-4-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide has a molecular weight of 424.44 g/mol, XLogP of 2.83, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-fluoro-2-pyridinyl)amino]-4-[2-methoxy-4-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 155549032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).