4-[2-(2,6-difluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-5-methyl-2-pyridin-3-yl-1,3-thiazole

C22H22F2N4S — CID 123825152

IUPAC4-[2-(2,6-difluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-5-methyl-2-pyridin-3-yl-1,3-thiazole
SMILESCc1sc(-c2cccnc2)nc1N1CCC2NC(c3c(F)cccc3F)CC2C1
InChIInChI=1S/C22H22F2N4S/c1-13-21(27-22(29-13)14-4-3-8-25-11-14)28-9-7-18-15(12-28)10-19(26-18)20-16(23)5-2-6-17(20)24/h2-6,8,11,15,18-19,26H,7,9-10,12H2,1H3
InChIKeyKICCQNZRRDCWPH-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.72
Rot. Bonds3

About 4-[2-(2,6-difluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-5-methyl-2-pyridin-3-yl-1,3-thiazole

4-[2-(2,6-difluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-5-methyl-2-pyridin-3-yl-1,3-thiazole (PubChem CID 123825152) has the molecular formula C22H22F2N4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 4-[2-(2,6-difluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-5-methyl-2-pyridin-3-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(2,6-difluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-5-methyl-2-pyridin-3-yl-1,3-thiazole
PubChem CID123825152
Molecular FormulaC22H22F2N4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name4-[2-(2,6-difluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-5-methyl-2-pyridin-3-yl-1,3-thiazole
SMILESCc1sc(-c2cccnc2)nc1N1CCC2NC(c3c(F)cccc3F)CC2C1
InChIInChI=1S/C22H22F2N4S/c1-13-21(27-22(29-13)14-4-3-8-25-11-14)28-9-7-18-15(12-28)10-19(26-18)20-16(23)5-2-6-17(20)24/h2-6,8,11,15,18-19,26H,7,9-10,12H2,1H3
InChIKeyKICCQNZRRDCWPH-UHFFFAOYSA-N
XLogP4.72
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-(2,6-difluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-5-methyl-2-pyridin-3-yl-1,3-thiazole 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 4-[2-(2,6-difluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-5-methyl-2-pyridin-3-yl-1,3-thiazole?
The IUPAC name of 4-[2-(2,6-difluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-5-methyl-2-pyridin-3-yl-1,3-thiazole (CID 123825152) is 4-[2-(2,6-difluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-5-methyl-2-pyridin-3-yl-1,3-thiazole.
What is the SMILES notation for 4-[2-(2,6-difluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-5-methyl-2-pyridin-3-yl-1,3-thiazole?
The canonical SMILES for 4-[2-(2,6-difluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-5-methyl-2-pyridin-3-yl-1,3-thiazole is Cc1sc(-c2cccnc2)nc1N1CCC2NC(c3c(F)cccc3F)CC2C1.
What is the InChIKey of 4-[2-(2,6-difluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-5-methyl-2-pyridin-3-yl-1,3-thiazole?
The InChIKey is KICCQNZRRDCWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4S/c1-13-21(27-22(29-13)14-4-3-8-25-11-14)28-9-7-18-15(12-28)10-19(26-18)20-16(23)5-2-6-17(20)24/h2-6,8,11,15,18-19,26H,7,9-10,12H2,1H3.
What are the key properties of 4-[2-(2,6-difluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-5-methyl-2-pyridin-3-yl-1,3-thiazole?
4-[2-(2,6-difluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-5-methyl-2-pyridin-3-yl-1,3-thiazole has a molecular weight of 412.51 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-difluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-5-methyl-2-pyridin-3-yl-1,3-thiazole is sourced from PubChem (CID 123825152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).