2-amino-4-[5-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C23H20FN3O2 — CID 3156555

IUPAC2-amino-4-[5-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cncc(-c2ccc(F)cc2)c1
InChIInChI=1S/C23H20FN3O2/c1-23(2)8-18(28)21-19(9-23)29-22(26)17(10-25)20(21)15-7-14(11-27-12-15)13-3-5-16(24)6-4-13/h3-7,11-12,20H,8-9,26H2,1-2H3
InChIKeySNRJDSFFHCNDAP-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.34
Rot. Bonds2

About 2-amino-4-[5-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

2-amino-4-[5-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 3156555) has the molecular formula C23H20FN3O2 and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-amino-4-[5-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[5-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID3156555
Molecular FormulaC23H20FN3O2
Molecular Weight389.43 g/mol
Exact Mass389.15
IUPAC Name2-amino-4-[5-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cncc(-c2ccc(F)cc2)c1
InChIInChI=1S/C23H20FN3O2/c1-23(2)8-18(28)21-19(9-23)29-22(26)17(10-25)20(21)15-7-14(11-27-12-15)13-3-5-16(24)6-4-13/h3-7,11-12,20H,8-9,26H2,1-2H3
InChIKeySNRJDSFFHCNDAP-UHFFFAOYSA-N
XLogP4.34
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-4-[5-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-[5-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 3156555) is 2-amino-4-[5-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[5-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[5-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cncc(-c2ccc(F)cc2)c1.
What is the InChIKey of 2-amino-4-[5-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is SNRJDSFFHCNDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2/c1-23(2)8-18(28)21-19(9-23)29-22(26)17(10-25)20(21)15-7-14(11-27-12-15)13-3-5-16(24)6-4-13/h3-7,11-12,20H,8-9,26H2,1-2H3.
What are the key properties of 2-amino-4-[5-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-4-[5-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 389.43 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 3156555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).