7-[(3aR,7aS)-1-(6-iodo-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile

C21H21IN6OS — CID 169123182

IUPAC7-[(3aR,7aS)-1-(6-iodo-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile
SMILESCc1nc2c(N3CC[C@H]4[C@H](CCN4c4ccc(I)nc4)C3)c(C#N)c(=O)n(C)c2s1
InChIInChI=1S/C21H21IN6OS/c1-12-25-18-19(15(9-23)20(29)26(2)21(18)30-12)27-7-6-16-13(11-27)5-8-28(16)14-3-4-17(22)24-10-14/h3-4,10,13,16H,5-8,11H2,1-2H3/t13-,16+/m1/s1
InChIKeyWQWVQYJUXXBMBZ-CJNGLKHVSA-N
MW532.41 g/mol
LogP3.28
Rot. Bonds2

About 7-[(3aR,7aS)-1-(6-iodo-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile

7-[(3aR,7aS)-1-(6-iodo-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile (PubChem CID 169123182) has the molecular formula C21H21IN6OS and a molecular weight of 532.41 g/mol. Its IUPAC name is 7-[(3aR,7aS)-1-(6-iodo-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name7-[(3aR,7aS)-1-(6-iodo-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile
PubChem CID169123182
Molecular FormulaC21H21IN6OS
Molecular Weight532.41 g/mol
Exact Mass532.05
IUPAC Name7-[(3aR,7aS)-1-(6-iodo-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile
SMILESCc1nc2c(N3CC[C@H]4[C@H](CCN4c4ccc(I)nc4)C3)c(C#N)c(=O)n(C)c2s1
InChIInChI=1S/C21H21IN6OS/c1-12-25-18-19(15(9-23)20(29)26(2)21(18)30-12)27-7-6-16-13(11-27)5-8-28(16)14-3-4-17(22)24-10-14/h3-4,10,13,16H,5-8,11H2,1-2H3/t13-,16+/m1/s1
InChIKeyWQWVQYJUXXBMBZ-CJNGLKHVSA-N
XLogP3.28
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 7-[(3aR,7aS)-1-(6-iodo-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile 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 7-[(3aR,7aS)-1-(6-iodo-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile?
The IUPAC name of 7-[(3aR,7aS)-1-(6-iodo-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile (CID 169123182) is 7-[(3aR,7aS)-1-(6-iodo-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile.
What is the SMILES notation for 7-[(3aR,7aS)-1-(6-iodo-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile?
The canonical SMILES for 7-[(3aR,7aS)-1-(6-iodo-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile is Cc1nc2c(N3CC[C@H]4[C@H](CCN4c4ccc(I)nc4)C3)c(C#N)c(=O)n(C)c2s1.
What is the InChIKey of 7-[(3aR,7aS)-1-(6-iodo-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile?
The InChIKey is WQWVQYJUXXBMBZ-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H21IN6OS/c1-12-25-18-19(15(9-23)20(29)26(2)21(18)30-12)27-7-6-16-13(11-27)5-8-28(16)14-3-4-17(22)24-10-14/h3-4,10,13,16H,5-8,11H2,1-2H3/t13-,16+/m1/s1.
What are the key properties of 7-[(3aR,7aS)-1-(6-iodo-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile?
7-[(3aR,7aS)-1-(6-iodo-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile has a molecular weight of 532.41 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,7aS)-1-(6-iodo-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile is sourced from PubChem (CID 169123182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).