N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyrrolo[1,2-b]pyridazine-5-carboxamide

C25H30F3N5O2S — CID 138671538

About N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyrrolo[1,2-b]pyridazine-5-carboxamide

N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyrrolo[1,2-b]pyridazine-5-carboxamide (PubChem CID 138671538) has the molecular formula C25H30F3N5O2S and a molecular weight of 521.61 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyrrolo[1,2-b]pyridazine-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyrrolo[1,2-b]pyridazine-5-carboxamide
• PubChem CID: 138671538
• Molecular Formula: C25H30F3N5O2S
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.21
• IUPAC Name: N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyrrolo[1,2-b]pyridazine-5-carboxamide
• SMILES: O=C(NC1CCC(CCN2CCc3nc(OCC(F)(F)F)sc3CC2)CC1)c1ccn2ncccc12
• InChI: InChI=1S/C25H30F3N5O2S/c26-25(27,28)16-35-24-31-20-9-13-32(14-10-22(20)36-24)12-7-17-3-5-18(6-4-17)30-23(34)19-8-15-33-21(19)2-1-11-29-33/h1-2,8,11,15,17-18H,3-7,9-10,12-14,16H2,(H,30,34)
• InChIKey: DLUXSDHIHVKKNM-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyrrolo[1,2-b]pyridazine-5-carboxamide (CID 138671538) is N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyrrolo[1,2-b]pyridazine-5-carboxamide.

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

The canonical SMILES for N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyrrolo[1,2-b]pyridazine-5-carboxamide is O=C(NC1CCC(CCN2CCc3nc(OCC(F)(F)F)sc3CC2)CC1)c1ccn2ncccc12.

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

The InChIKey is DLUXSDHIHVKKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O2S/c26-25(27,28)16-35-24-31-20-9-13-32(14-10-22(20)36-24)12-7-17-3-5-18(6-4-17)30-23(34)19-8-15-33-21(19)2-1-11-29-33/h1-2,8,11,15,17-18H,3-7,9-10,12-14,16H2,(H,30,34).

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

N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyrrolo[1,2-b]pyridazine-5-carboxamide has a molecular weight of 521.61 g/mol, XLogP of 4.51, 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-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyrrolo[1,2-b]pyridazine-5-carboxamide is sourced from PubChem (CID 138671538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).