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

C25H31F2N5O2S — CID 138670410

About N-[4-[2-[2-(2,2-difluoroethoxy)-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-difluoroethoxy)-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 138670410) has the molecular formula C25H31F2N5O2S and a molecular weight of 503.62 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoroethoxy)-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-difluoroethoxy)-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: 138670410
• Molecular Formula: C25H31F2N5O2S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.22
• IUPAC Name: N-[4-[2-[2-(2,2-difluoroethoxy)-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)sc3CC2)CC1)c1ccn2ncccc12
• InChI: InChI=1S/C25H31F2N5O2S/c26-23(27)16-34-25-30-20-9-13-31(14-10-22(20)35-25)12-7-17-3-5-18(6-4-17)29-24(33)19-8-15-32-21(19)2-1-11-28-32/h1-2,8,11,15,17-18,23H,3-7,9-10,12-14,16H2,(H,29,33)
• InChIKey: PCHIMKIVBYGYKM-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	4.21
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-difluoroethoxy)-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-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyrrolo[1,2-b]pyridazine-5-carboxamide (CID 138670410) is N-[4-[2-[2-(2,2-difluoroethoxy)-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-difluoroethoxy)-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-difluoroethoxy)-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)sc3CC2)CC1)c1ccn2ncccc12.

What is the InChIKey of N-[4-[2-[2-(2,2-difluoroethoxy)-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 PCHIMKIVBYGYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O2S/c26-23(27)16-34-25-30-20-9-13-31(14-10-22(20)35-25)12-7-17-3-5-18(6-4-17)29-24(33)19-8-15-32-21(19)2-1-11-28-32/h1-2,8,11,15,17-18,23H,3-7,9-10,12-14,16H2,(H,29,33).

What are the key properties of N-[4-[2-[2-(2,2-difluoroethoxy)-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-difluoroethoxy)-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 503.62 g/mol, XLogP of 4.21, 8 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-difluoroethoxy)-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 138670410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).