2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[(1-propylazetidin-3-yl)methyl]-1,3-thiazole

C24H30F2N4S — CID 170950940

About 2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[(1-propylazetidin-3-yl)methyl]-1,3-thiazole

2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[(1-propylazetidin-3-yl)methyl]-1,3-thiazole (PubChem CID 170950940) has the molecular formula C24H30F2N4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[(1-propylazetidin-3-yl)methyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[(1-propylazetidin-3-yl)methyl]-1,3-thiazole
• PubChem CID: 170950940
• Molecular Formula: C24H30F2N4S
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.22
• IUPAC Name: 2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[(1-propylazetidin-3-yl)methyl]-1,3-thiazole
• SMILES: CCCN1CC(Cc2cnc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)F)s2)C1
• InChI: InChI=1S/C24H30F2N4S/c1-3-8-29-12-16(13-29)10-17-11-27-24(31-17)23-22-19(9-15(2)30(23)14-21(25)26)18-6-4-5-7-20(18)28-22/h4-7,11,15-16,21,23,28H,3,8-10,12-14H2,1-2H3/t15-,23+/m1/s1
• InChIKey: JIPGOGIAGHFHDC-CMJOXMDJSA-N
• XLogP: 5.11
• TPSA: 35.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.60
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[(1-propylazetidin-3-yl)methyl]-1,3-thiazole?

The IUPAC name of 2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[(1-propylazetidin-3-yl)methyl]-1,3-thiazole (CID 170950940) is 2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[(1-propylazetidin-3-yl)methyl]-1,3-thiazole.

What is the SMILES notation for 2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[(1-propylazetidin-3-yl)methyl]-1,3-thiazole?

The canonical SMILES for 2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[(1-propylazetidin-3-yl)methyl]-1,3-thiazole is CCCN1CC(Cc2cnc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)F)s2)C1.

What is the InChIKey of 2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[(1-propylazetidin-3-yl)methyl]-1,3-thiazole?

The InChIKey is JIPGOGIAGHFHDC-CMJOXMDJSA-N. The full InChI is InChI=1S/C24H30F2N4S/c1-3-8-29-12-16(13-29)10-17-11-27-24(31-17)23-22-19(9-15(2)30(23)14-21(25)26)18-6-4-5-7-20(18)28-22/h4-7,11,15-16,21,23,28H,3,8-10,12-14H2,1-2H3/t15-,23+/m1/s1.

What are the key properties of 2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[(1-propylazetidin-3-yl)methyl]-1,3-thiazole?

2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[(1-propylazetidin-3-yl)methyl]-1,3-thiazole has a molecular weight of 444.60 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[(1-propylazetidin-3-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 170950940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).