(4S,8E)-2-amino-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-propan-2-yl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C25H23F2N3O — CID 5435354

IUPAC(4S,8E)-2-amino-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-propan-2-yl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCC(C)N1CC2=C(OC(N)=C(C#N)[C@H]2c2ccccc2F)/C(=C/c2ccccc2F)C1
InChIInChI=1S/C25H23F2N3O/c1-15(2)30-13-17(11-16-7-3-5-9-21(16)26)24-20(14-30)23(19(12-28)25(29)31-24)18-8-4-6-10-22(18)27/h3-11,15,23H,13-14,29H2,1-2H3/b17-11+/t23-/m1/s1
InChIKeySHBLQSUTSVHBEB-XMQQHFNTSA-N
MW419.48 g/mol
LogP4.83
Rot. Bonds3

About (4S,8E)-2-amino-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-propan-2-yl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile

(4S,8E)-2-amino-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-propan-2-yl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 5435354) has the molecular formula C25H23F2N3O and a molecular weight of 419.48 g/mol. Its IUPAC name is (4S,8E)-2-amino-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-propan-2-yl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(4S,8E)-2-amino-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-propan-2-yl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID5435354
Molecular FormulaC25H23F2N3O
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name(4S,8E)-2-amino-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-propan-2-yl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCC(C)N1CC2=C(OC(N)=C(C#N)[C@H]2c2ccccc2F)/C(=C/c2ccccc2F)C1
InChIInChI=1S/C25H23F2N3O/c1-15(2)30-13-17(11-16-7-3-5-9-21(16)26)24-20(14-30)23(19(12-28)25(29)31-24)18-8-4-6-10-22(18)27/h3-11,15,23H,13-14,29H2,1-2H3/b17-11+/t23-/m1/s1
InChIKeySHBLQSUTSVHBEB-XMQQHFNTSA-N
XLogP4.83
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_A(13)', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-6-propan-2-yl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 71835500
(8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-6-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 56960502
(4R,8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1035795
2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 71835512
(4R,6S,8E)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 40823247
(4R,6R,8E)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 40823246
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
CID 3725313
(8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 5285863
(4R)-2,6-diamino-4-(2-fluorophenyl)-4H-chromene-3-carbonitrile
CID 902357
(8E)-2-amino-6-ethyl-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 6274821
(4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 2303203

Frequently Asked Questions

What is the IUPAC name of (4S,8E)-2-amino-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-propan-2-yl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of (4S,8E)-2-amino-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-propan-2-yl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 5435354) is (4S,8E)-2-amino-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-propan-2-yl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for (4S,8E)-2-amino-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-propan-2-yl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for (4S,8E)-2-amino-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-propan-2-yl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile is CC(C)N1CC2=C(OC(N)=C(C#N)[C@H]2c2ccccc2F)/C(=C/c2ccccc2F)C1.
What is the InChIKey of (4S,8E)-2-amino-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-propan-2-yl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is SHBLQSUTSVHBEB-XMQQHFNTSA-N. The full InChI is InChI=1S/C25H23F2N3O/c1-15(2)30-13-17(11-16-7-3-5-9-21(16)26)24-20(14-30)23(19(12-28)25(29)31-24)18-8-4-6-10-22(18)27/h3-11,15,23H,13-14,29H2,1-2H3/b17-11+/t23-/m1/s1.
What are the key properties of (4S,8E)-2-amino-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-propan-2-yl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
(4S,8E)-2-amino-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-propan-2-yl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 419.48 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8E)-2-amino-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-propan-2-yl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 5435354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).