N-[3-(4-amino-7-fluoro-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

C22H15F2N5O2 — CID 53252841

IUPACN-[3-(4-amino-7-fluoro-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)c2ccc(F)cc2O1
InChIInChI=1S/C22H15F2N5O2/c1-22(29-20(26)15-5-3-13(23)8-19(15)31-22)16-9-14(4-6-17(16)24)28-21(30)18-7-2-12(10-25)11-27-18/h2-9,11H,1H3,(H2,26,29)(H,28,30)
InChIKeyKVHZOBVERGYFHU-UHFFFAOYSA-N
MW419.39 g/mol
LogP3.45
Rot. Bonds3

About N-[3-(4-amino-7-fluoro-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

N-[3-(4-amino-7-fluoro-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (PubChem CID 53252841) has the molecular formula C22H15F2N5O2 and a molecular weight of 419.39 g/mol. Its IUPAC name is N-[3-(4-amino-7-fluoro-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-amino-7-fluoro-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
PubChem CID53252841
Molecular FormulaC22H15F2N5O2
Molecular Weight419.39 g/mol
Exact Mass419.12
IUPAC NameN-[3-(4-amino-7-fluoro-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)c2ccc(F)cc2O1
InChIInChI=1S/C22H15F2N5O2/c1-22(29-20(26)15-5-3-13(23)8-19(15)31-22)16-9-14(4-6-17(16)24)28-21(30)18-7-2-12(10-25)11-27-18/h2-9,11H,1H3,(H2,26,29)(H,28,30)
InChIKeyKVHZOBVERGYFHU-UHFFFAOYSA-N
XLogP3.45
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-4-(4-(3-(3-(trifluoromethyl)phenyl)ureido)phenoxy)picolinamide
CID 49830591
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
CID 71305034
5-(4-Fluorophenyl)-7,8-dihydro-N-(2-methoxybenzyl)-N,7-dimethyl-8-oxo-6-pyrido[3,4-b]pyridinecarboxamide
CID 9980171
CID 53240812
CID 53240812
CID 53241933
CID 53241933
N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 53252793
N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 73353578
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
N-[(4R)-3'-amino-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-6-yl]-5-cyanopyridine-2-carboxamide
CID 122535397
HIF-1 inhibitor-1
CID 139600307
N-(3-cyano-4-phenylmethoxyphenyl)pyridine-4-carboxamide
CID 141478670

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7-fluoro-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[3-(4-amino-7-fluoro-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (CID 53252841) is N-[3-(4-amino-7-fluoro-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[3-(4-amino-7-fluoro-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[3-(4-amino-7-fluoro-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)c2ccc(F)cc2O1.
What is the InChIKey of N-[3-(4-amino-7-fluoro-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The InChIKey is KVHZOBVERGYFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N5O2/c1-22(29-20(26)15-5-3-13(23)8-19(15)31-22)16-9-14(4-6-17(16)24)28-21(30)18-7-2-12(10-25)11-27-18/h2-9,11H,1H3,(H2,26,29)(H,28,30).
What are the key properties of N-[3-(4-amino-7-fluoro-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
N-[3-(4-amino-7-fluoro-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 419.39 g/mol, XLogP of 3.45, 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-7-fluoro-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 53252841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).