[1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl] formate

C26H31F2N5O4S — CID 138672017

About [1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl] formate

[1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl] formate (PubChem CID 138672017) has the molecular formula C26H31F2N5O4S and a molecular weight of 547.63 g/mol. Its IUPAC name is [1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl] formate.

Molecular Properties

• Compound Name: [1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl] formate
• PubChem CID: 138672017
• Molecular Formula: C26H31F2N5O4S
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.21
• IUPAC Name: [1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl] formate
• SMILES: Cn1cc2c(C(=O)NC3CCC(CC(OC=O)N4CCc5sc(OCC(F)F)nc5C4)CC3)cccc2n1
• InChI: InChI=1S/C26H31F2N5O4S/c1-32-12-19-18(3-2-4-20(19)31-32)25(35)29-17-7-5-16(6-8-17)11-24(37-15-34)33-10-9-22-21(13-33)30-26(38-22)36-14-23(27)28/h2-4,12,15-17,23-24H,5-11,13-14H2,1H3,(H,29,35)
• InChIKey: ZLGRSLSTQIDCJE-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl] formate?

The IUPAC name of [1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl] formate (CID 138672017) is [1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl] formate.

What is the SMILES notation for [1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl] formate?

The canonical SMILES for [1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl] formate is Cn1cc2c(C(=O)NC3CCC(CC(OC=O)N4CCc5sc(OCC(F)F)nc5C4)CC3)cccc2n1.

What is the InChIKey of [1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl] formate?

The InChIKey is ZLGRSLSTQIDCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O4S/c1-32-12-19-18(3-2-4-20(19)31-32)25(35)29-17-7-5-16(6-8-17)11-24(37-15-34)33-10-9-22-21(13-33)30-26(38-22)36-14-23(27)28/h2-4,12,15-17,23-24H,5-11,13-14H2,1H3,(H,29,35).

What are the key properties of [1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl] formate?

[1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl] formate has a molecular weight of 547.63 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl] formate is sourced from PubChem (CID 138672017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).