2-[2,4-dioxo-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile

C22H15F3N6O3S — CID 171903077

IUPAC2-[2,4-dioxo-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(C2=CC3NC(=O)N(c4cncc5cnn(CC(F)(F)F)c45)C(=O)C3S2)c1
InChIInChI=1S/C22H15F3N6O3S/c1-34-13-3-2-11(6-26)14(4-13)17-5-15-19(35-17)20(32)31(21(33)29-15)16-9-27-7-12-8-28-30(18(12)16)10-22(23,24)25/h2-5,7-9,15,19H,10H2,1H3,(H,29,33)
InChIKeyQQEASLPEGIMPIB-UHFFFAOYSA-N
MW500.46 g/mol
LogP3.46
Rot. Bonds4

About 2-[2,4-dioxo-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile

2-[2,4-dioxo-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile (PubChem CID 171903077) has the molecular formula C22H15F3N6O3S and a molecular weight of 500.46 g/mol. Its IUPAC name is 2-[2,4-dioxo-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[2,4-dioxo-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
PubChem CID171903077
Molecular FormulaC22H15F3N6O3S
Molecular Weight500.46 g/mol
Exact Mass500.09
IUPAC Name2-[2,4-dioxo-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(C2=CC3NC(=O)N(c4cncc5cnn(CC(F)(F)F)c45)C(=O)C3S2)c1
InChIInChI=1S/C22H15F3N6O3S/c1-34-13-3-2-11(6-26)14(4-13)17-5-15-19(35-17)20(32)31(21(33)29-15)16-9-27-7-12-8-28-30(18(12)16)10-22(23,24)25/h2-5,7-9,15,19H,10H2,1H3,(H,29,33)
InChIKeyQQEASLPEGIMPIB-UHFFFAOYSA-N
XLogP3.46
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2,4-dioxo-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
The IUPAC name of 2-[2,4-dioxo-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile (CID 171903077) is 2-[2,4-dioxo-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[2,4-dioxo-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
The canonical SMILES for 2-[2,4-dioxo-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile is COc1ccc(C#N)c(C2=CC3NC(=O)N(c4cncc5cnn(CC(F)(F)F)c45)C(=O)C3S2)c1.
What is the InChIKey of 2-[2,4-dioxo-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
The InChIKey is QQEASLPEGIMPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N6O3S/c1-34-13-3-2-11(6-26)14(4-13)17-5-15-19(35-17)20(32)31(21(33)29-15)16-9-27-7-12-8-28-30(18(12)16)10-22(23,24)25/h2-5,7-9,15,19H,10H2,1H3,(H,29,33).
What are the key properties of 2-[2,4-dioxo-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
2-[2,4-dioxo-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile has a molecular weight of 500.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile is sourced from PubChem (CID 171903077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).