2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4,5-difluorobenzonitrile

C23H15F2N7O2S — CID 171903338

IUPAC2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4,5-difluorobenzonitrile
SMILESCn1ncc2cncc(N3C(=O)C4SC(c5cc(F)c(F)cc5C#N)=CC4N(CCC#N)C3=O)c21
InChIInChI=1S/C23H15F2N7O2S/c1-30-20-13(10-29-30)9-28-11-18(20)32-22(33)21-17(31(23(32)34)4-2-3-26)7-19(35-21)14-6-16(25)15(24)5-12(14)8-27/h5-7,9-11,17,21H,2,4H2,1H3
InChIKeyJCFHWFQKMCSRKU-UHFFFAOYSA-N
MW491.48 g/mol
LogP3.33
Rot. Bonds4

About 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4,5-difluorobenzonitrile

2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4,5-difluorobenzonitrile (PubChem CID 171903338) has the molecular formula C23H15F2N7O2S and a molecular weight of 491.48 g/mol. Its IUPAC name is 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4,5-difluorobenzonitrile.

Molecular Properties

Compound Name2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4,5-difluorobenzonitrile
PubChem CID171903338
Molecular FormulaC23H15F2N7O2S
Molecular Weight491.48 g/mol
Exact Mass491.10
IUPAC Name2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4,5-difluorobenzonitrile
SMILESCn1ncc2cncc(N3C(=O)C4SC(c5cc(F)c(F)cc5C#N)=CC4N(CCC#N)C3=O)c21
InChIInChI=1S/C23H15F2N7O2S/c1-30-20-13(10-29-30)9-28-11-18(20)32-22(33)21-17(31(23(32)34)4-2-3-26)7-19(35-21)14-6-16(25)15(24)5-12(14)8-27/h5-7,9-11,17,21H,2,4H2,1H3
InChIKeyJCFHWFQKMCSRKU-UHFFFAOYSA-N
XLogP3.33
TPSA118.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4,5-difluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4,5-difluorobenzonitrile?
The IUPAC name of 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4,5-difluorobenzonitrile (CID 171903338) is 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4,5-difluorobenzonitrile.
What is the SMILES notation for 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4,5-difluorobenzonitrile?
The canonical SMILES for 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4,5-difluorobenzonitrile is Cn1ncc2cncc(N3C(=O)C4SC(c5cc(F)c(F)cc5C#N)=CC4N(CCC#N)C3=O)c21.
What is the InChIKey of 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4,5-difluorobenzonitrile?
The InChIKey is JCFHWFQKMCSRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N7O2S/c1-30-20-13(10-29-30)9-28-11-18(20)32-22(33)21-17(31(23(32)34)4-2-3-26)7-19(35-21)14-6-16(25)15(24)5-12(14)8-27/h5-7,9-11,17,21H,2,4H2,1H3.
What are the key properties of 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4,5-difluorobenzonitrile?
2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4,5-difluorobenzonitrile has a molecular weight of 491.48 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4,5-difluorobenzonitrile is sourced from PubChem (CID 171903338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).