(5aR,6R,9aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile

C26H20F2N4O — CID 135131914

IUPAC(5aR,6R,9aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(CF)c4)nc(-c4ccccc4F)c3C[C@H]12
InChIInChI=1S/C26H20F2N4O/c1-14-20-10-19-22(18-5-3-4-6-21(18)28)31-25(15-7-8-30-17(9-15)12-27)32-24(19)26(20,2)11-16(13-29)23(14)33/h3-9,11,14,20H,10,12H2,1-2H3/t14-,20-,26-/m1/s1
InChIKeyIWMOTEAUMWYIDT-SONIDQRYSA-N
MW442.47 g/mol
LogP4.91
Rot. Bonds3

About (5aR,6R,9aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile

(5aR,6R,9aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile (PubChem CID 135131914) has the molecular formula C26H20F2N4O and a molecular weight of 442.47 g/mol. Its IUPAC name is (5aR,6R,9aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile
PubChem CID135131914
Molecular FormulaC26H20F2N4O
Molecular Weight442.47 g/mol
Exact Mass442.16
IUPAC Name(5aR,6R,9aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(CF)c4)nc(-c4ccccc4F)c3C[C@H]12
InChIInChI=1S/C26H20F2N4O/c1-14-20-10-19-22(18-5-3-4-6-21(18)28)31-25(15-7-8-30-17(9-15)12-27)32-24(19)26(20,2)11-16(13-29)23(14)33/h3-9,11,14,20H,10,12H2,1-2H3/t14-,20-,26-/m1/s1
InChIKeyIWMOTEAUMWYIDT-SONIDQRYSA-N
XLogP4.91
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aR,6R,9aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile (CID 135131914) is (5aR,6R,9aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(CF)c4)nc(-c4ccccc4F)c3C[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile?
The InChIKey is IWMOTEAUMWYIDT-SONIDQRYSA-N. The full InChI is InChI=1S/C26H20F2N4O/c1-14-20-10-19-22(18-5-3-4-6-21(18)28)31-25(15-7-8-30-17(9-15)12-27)32-24(19)26(20,2)11-16(13-29)23(14)33/h3-9,11,14,20H,10,12H2,1-2H3/t14-,20-,26-/m1/s1.
What are the key properties of (5aR,6R,9aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile?
(5aR,6R,9aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile has a molecular weight of 442.47 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile is sourced from PubChem (CID 135131914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).