N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide

C28H35F2N5O2S — CID 138671230

About N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide

N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide (PubChem CID 138671230) has the molecular formula C28H35F2N5O2S and a molecular weight of 543.68 g/mol. Its IUPAC name is N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
• PubChem CID: 138671230
• Molecular Formula: C28H35F2N5O2S
• Molecular Weight: 543.68 g/mol
• Exact Mass: 543.25
• IUPAC Name: N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
• SMILES: Cn1cc2c(C(=O)NC3CCC(CCN4CCc5nc(OC6CC(F)(F)C6)sc5CC4)CC3)cccc2n1
• InChI: InChI=1S/C28H35F2N5O2S/c1-34-17-22-21(3-2-4-23(22)33-34)26(36)31-19-7-5-18(6-8-19)9-12-35-13-10-24-25(11-14-35)38-27(32-24)37-20-15-28(29,30)16-20/h2-4,17-20H,5-16H2,1H3,(H,31,36)
• InChIKey: XOUPKGAJLSOMOY-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.68
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?

The IUPAC name of N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide (CID 138671230) is N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide.

What is the SMILES notation for N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?

The canonical SMILES for N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide is Cn1cc2c(C(=O)NC3CCC(CCN4CCc5nc(OC6CC(F)(F)C6)sc5CC4)CC3)cccc2n1.

What is the InChIKey of N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?

The InChIKey is XOUPKGAJLSOMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N5O2S/c1-34-17-22-21(3-2-4-23(22)33-34)26(36)31-19-7-5-18(6-8-19)9-12-35-13-10-24-25(11-14-35)38-27(32-24)37-20-15-28(29,30)16-20/h2-4,17-20H,5-16H2,1H3,(H,31,36).

What are the key properties of N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?

N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide has a molecular weight of 543.68 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide is sourced from PubChem (CID 138671230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).