2-amino-4-[4-(6-chloro-5-methyl-3-pyridinyl)-2-fluorophenyl]-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C25H14ClF2N3O3 — CID 142491875

IUPAC2-amino-4-[4-(6-chloro-5-methyl-3-pyridinyl)-2-fluorophenyl]-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCc1cc(-c2ccc(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccc(F)cc43)c(F)c2)cnc1Cl
InChIInChI=1S/C25H14ClF2N3O3/c1-11-6-13(10-31-23(11)26)12-2-4-15(18(28)7-12)20-17(9-29)24(30)34-22-16-8-14(27)3-5-19(16)33-25(32)21(20)22/h2-8,10,20H,30H2,1H3
InChIKeyMYWAFUDCPUGMDB-UHFFFAOYSA-N
MW477.85 g/mol
LogP5.31
Rot. Bonds2

About 2-amino-4-[4-(6-chloro-5-methyl-3-pyridinyl)-2-fluorophenyl]-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

2-amino-4-[4-(6-chloro-5-methyl-3-pyridinyl)-2-fluorophenyl]-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 142491875) has the molecular formula C25H14ClF2N3O3 and a molecular weight of 477.85 g/mol. Its IUPAC name is 2-amino-4-[4-(6-chloro-5-methyl-3-pyridinyl)-2-fluorophenyl]-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-(6-chloro-5-methyl-3-pyridinyl)-2-fluorophenyl]-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID142491875
Molecular FormulaC25H14ClF2N3O3
Molecular Weight477.85 g/mol
Exact Mass477.07
IUPAC Name2-amino-4-[4-(6-chloro-5-methyl-3-pyridinyl)-2-fluorophenyl]-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCc1cc(-c2ccc(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccc(F)cc43)c(F)c2)cnc1Cl
InChIInChI=1S/C25H14ClF2N3O3/c1-11-6-13(10-31-23(11)26)12-2-4-15(18(28)7-12)20-17(9-29)24(30)34-22-16-8-14(27)3-5-19(16)33-25(32)21(20)22/h2-8,10,20H,30H2,1H3
InChIKeyMYWAFUDCPUGMDB-UHFFFAOYSA-N
XLogP5.31
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.85
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(6-chloro-5-methyl-3-pyridinyl)-2-fluorophenyl]-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-(6-chloro-5-methyl-3-pyridinyl)-2-fluorophenyl]-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 142491875) is 2-amino-4-[4-(6-chloro-5-methyl-3-pyridinyl)-2-fluorophenyl]-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-(6-chloro-5-methyl-3-pyridinyl)-2-fluorophenyl]-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-(6-chloro-5-methyl-3-pyridinyl)-2-fluorophenyl]-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is Cc1cc(-c2ccc(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccc(F)cc43)c(F)c2)cnc1Cl.
What is the InChIKey of 2-amino-4-[4-(6-chloro-5-methyl-3-pyridinyl)-2-fluorophenyl]-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is MYWAFUDCPUGMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClF2N3O3/c1-11-6-13(10-31-23(11)26)12-2-4-15(18(28)7-12)20-17(9-29)24(30)34-22-16-8-14(27)3-5-19(16)33-25(32)21(20)22/h2-8,10,20H,30H2,1H3.
What are the key properties of 2-amino-4-[4-(6-chloro-5-methyl-3-pyridinyl)-2-fluorophenyl]-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
2-amino-4-[4-(6-chloro-5-methyl-3-pyridinyl)-2-fluorophenyl]-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 477.85 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(6-chloro-5-methyl-3-pyridinyl)-2-fluorophenyl]-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 142491875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).