2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-[4-[6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone

C20H19N7OS — CID 59604045

IUPAC2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-[4-[6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone
SMILESO=C(c1cc(-c2cnn3cc(-c4cn[nH]c4)cnc23)cs1)N1CC2CCNC2C1
InChIInChI=1S/C20H19N7OS/c28-20(26-8-12-1-2-21-17(12)10-26)18-3-13(11-29-18)16-7-25-27-9-15(4-22-19(16)27)14-5-23-24-6-14/h3-7,9,11-12,17,21H,1-2,8,10H2,(H,23,24)
InChIKeyRETAXUHHUDWISB-UHFFFAOYSA-N
MW405.49 g/mol
LogP2.28
Rot. Bonds3

About 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-[4-[6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-[4-[6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone (PubChem CID 59604045) has the molecular formula C20H19N7OS and a molecular weight of 405.49 g/mol. Its IUPAC name is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-[4-[6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-[4-[6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone
PubChem CID59604045
Molecular FormulaC20H19N7OS
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-[4-[6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone
SMILESO=C(c1cc(-c2cnn3cc(-c4cn[nH]c4)cnc23)cs1)N1CC2CCNC2C1
InChIInChI=1S/C20H19N7OS/c28-20(26-8-12-1-2-21-17(12)10-26)18-3-13(11-29-18)16-7-25-27-9-15(4-22-19(16)27)14-5-23-24-6-14/h3-7,9,11-12,17,21H,1-2,8,10H2,(H,23,24)
InChIKeyRETAXUHHUDWISB-UHFFFAOYSA-N
XLogP2.28
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-[4-[6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone 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 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-[4-[6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone?
The IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-[4-[6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone (CID 59604045) is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-[4-[6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone.
What is the SMILES notation for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-[4-[6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone?
The canonical SMILES for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-[4-[6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone is O=C(c1cc(-c2cnn3cc(-c4cn[nH]c4)cnc23)cs1)N1CC2CCNC2C1.
What is the InChIKey of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-[4-[6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone?
The InChIKey is RETAXUHHUDWISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7OS/c28-20(26-8-12-1-2-21-17(12)10-26)18-3-13(11-29-18)16-7-25-27-9-15(4-22-19(16)27)14-5-23-24-6-14/h3-7,9,11-12,17,21H,1-2,8,10H2,(H,23,24).
What are the key properties of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-[4-[6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone?
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-[4-[6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone has a molecular weight of 405.49 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-[4-[6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone is sourced from PubChem (CID 59604045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).