N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

C22H16FN5O2 — CID 53252793

IUPACN-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESCC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)c2ccccc2O1
InChIInChI=1S/C22H16FN5O2/c1-22(28-20(25)15-4-2-3-5-19(15)30-22)16-10-14(7-8-17(16)23)27-21(29)18-9-6-13(11-24)12-26-18/h2-10,12H,1H3,(H2,25,28)(H,27,29)
InChIKeyBQUPLGNIHPIARA-UHFFFAOYSA-N
MW401.40 g/mol
LogP3.32
Rot. Bonds3

About N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (PubChem CID 53252793) has the molecular formula C22H16FN5O2 and a molecular weight of 401.40 g/mol. Its IUPAC name is N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
PubChem CID53252793
Molecular FormulaC22H16FN5O2
Molecular Weight401.40 g/mol
Exact Mass401.13
IUPAC NameN-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESCC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)c2ccccc2O1
InChIInChI=1S/C22H16FN5O2/c1-22(28-20(25)15-4-2-3-5-19(15)30-22)16-10-14(7-8-17(16)23)27-21(29)18-9-6-13(11-24)12-26-18/h2-10,12H,1H3,(H2,25,28)(H,27,29)
InChIKeyBQUPLGNIHPIARA-UHFFFAOYSA-N
XLogP3.32
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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US10238743, Example 5
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US10238743, Example 16
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5-Ethoxy-Pyridine-2-Carboxylic Acid [3-((R)-2-Amino-5,5-Difluoro-4-Methyl-5,6-Dihydro-4h-[1,3]oxazin-4-Yl)-4-Fluoro-Phenyl]-Amide
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N-[3-(4-amino-7-fluoro-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
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N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide
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N-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyano-3-methoxypyridine-2-carboxamide
CID 89974894
N-[(4R)-5'-amino-6',6'-dimethyl-1',1'-dioxospiro[2,3-dihydrochromene-4,3'-2H-1,4-thiazine]-6-yl]-5-cyanopyridine-2-carboxamide
CID 117960375

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (CID 53252793) is N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)c2ccccc2O1.
What is the InChIKey of N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The InChIKey is BQUPLGNIHPIARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O2/c1-22(28-20(25)15-4-2-3-5-19(15)30-22)16-10-14(7-8-17(16)23)27-21(29)18-9-6-13(11-24)12-26-18/h2-10,12H,1H3,(H2,25,28)(H,27,29).
What are the key properties of N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 401.40 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 53252793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).