3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile

C24H19F3N6OS — CID 71457202

IUPAC3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C24H19F3N6OS/c1-32-21(34)17-11-33(20-7-3-6-18(30-20)24(25,26)27)13-23(17,31-22(32)29)19-9-16(12-35-19)15-5-2-4-14(8-15)10-28/h2-9,12,17H,11,13H2,1H3,(H2,29,31)/t17-,23-/m0/s1
InChIKeyMRXXJZQTWMXYNQ-SBUREZEXSA-N
MW496.52 g/mol
LogP3.82
Rot. Bonds3

About 3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile

3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (PubChem CID 71457202) has the molecular formula C24H19F3N6OS and a molecular weight of 496.52 g/mol. Its IUPAC name is 3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
PubChem CID71457202
Molecular FormulaC24H19F3N6OS
Molecular Weight496.52 g/mol
Exact Mass496.13
IUPAC Name3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C24H19F3N6OS/c1-32-21(34)17-11-33(20-7-3-6-18(30-20)24(25,26)27)13-23(17,31-22(32)29)19-9-16(12-35-19)15-5-2-4-14(8-15)10-28/h2-9,12,17H,11,13H2,1H3,(H2,29,31)/t17-,23-/m0/s1
InChIKeyMRXXJZQTWMXYNQ-SBUREZEXSA-N
XLogP3.82
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (CID 71457202) is 3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is CN1C(=O)[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
The InChIKey is MRXXJZQTWMXYNQ-SBUREZEXSA-N. The full InChI is InChI=1S/C24H19F3N6OS/c1-32-21(34)17-11-33(20-7-3-6-18(30-20)24(25,26)27)13-23(17,31-22(32)29)19-9-16(12-35-19)15-5-2-4-14(8-15)10-28/h2-9,12,17H,11,13H2,1H3,(H2,29,31)/t17-,23-/m0/s1.
What are the key properties of 3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile has a molecular weight of 496.52 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 71457202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).