2-amino-4-(2,6-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile

C16H10F2N2O4 — CID 42647867

IUPAC2-amino-4-(2,6-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(F)cccc1F
InChIInChI=1S/C16H10F2N2O4/c17-9-2-1-3-10(18)13(9)12-8(5-19)16(20)24-14-11(22)4-7(6-21)23-15(12)14/h1-4,12,21H,6,20H2
InChIKeyVIBUVQSZROVYIN-UHFFFAOYSA-N
MW332.26 g/mol
LogP1.63
Rot. Bonds2

About 2-amino-4-(2,6-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile

2-amino-4-(2,6-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile (PubChem CID 42647867) has the molecular formula C16H10F2N2O4 and a molecular weight of 332.26 g/mol. Its IUPAC name is 2-amino-4-(2,6-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2,6-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
PubChem CID42647867
Molecular FormulaC16H10F2N2O4
Molecular Weight332.26 g/mol
Exact Mass332.06
IUPAC Name2-amino-4-(2,6-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(F)cccc1F
InChIInChI=1S/C16H10F2N2O4/c17-9-2-1-3-10(18)13(9)12-8(5-19)16(20)24-14-11(22)4-7(6-21)23-15(12)14/h1-4,12,21H,6,20H2
InChIKeyVIBUVQSZROVYIN-UHFFFAOYSA-N
XLogP1.63
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-4-(2,6-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-(3-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 11838541
2-amino-4-(4-bromophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 11838552
(4R)-2-amino-6-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 7353381
(4S)-2-amino-4-(3,4-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 98155435
(4S)-2-amino-6-(hydroxymethyl)-4-(4-methoxyphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 1478081
2-amino-6-(hydroxymethyl)-8-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 4920327
methyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 4915712
methyl (4S)-2-amino-4-(2,4-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 7357224
2-amino-6-(hydroxymethyl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 170838445
2-methoxyethyl 2-amino-4-(3-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 3653015
propan-2-yl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 11838599
benzyl (4S)-2-amino-4-(4-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 41029472

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,6-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile?
The IUPAC name of 2-amino-4-(2,6-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile (CID 42647867) is 2-amino-4-(2,6-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2,6-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2,6-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile is N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(F)cccc1F.
What is the InChIKey of 2-amino-4-(2,6-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile?
The InChIKey is VIBUVQSZROVYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N2O4/c17-9-2-1-3-10(18)13(9)12-8(5-19)16(20)24-14-11(22)4-7(6-21)23-15(12)14/h1-4,12,21H,6,20H2.
What are the key properties of 2-amino-4-(2,6-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile?
2-amino-4-(2,6-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile has a molecular weight of 332.26 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,6-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile is sourced from PubChem (CID 42647867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).