tert-butyl N-[1-[3-(3,5-difluorophenyl)-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[1,2-b]pyridazin-4-yl]piperidin-4-yl]carbamate

C27H30F2N6O4S — CID 178053414

About tert-butyl N-[1-[3-(3,5-difluorophenyl)-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[1,2-b]pyridazin-4-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[3-(3,5-difluorophenyl)-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[1,2-b]pyridazin-4-yl]piperidin-4-yl]carbamate (PubChem CID 178053414) has the molecular formula C27H30F2N6O4S and a molecular weight of 572.64 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(3,5-difluorophenyl)-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[1,2-b]pyridazin-4-yl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-(3,5-difluorophenyl)-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[1,2-b]pyridazin-4-yl]piperidin-4-yl]carbamate
• PubChem CID: 178053414
• Molecular Formula: C27H30F2N6O4S
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.20
• IUPAC Name: tert-butyl N-[1-[3-(3,5-difluorophenyl)-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[1,2-b]pyridazin-4-yl]piperidin-4-yl]carbamate
• SMILES: Cn1ccc(S(=O)(=O)c2ccc3c(N4CCC(NC(=O)OC(C)(C)C)CC4)c(-c4cc(F)cc(F)c4)cnn23)n1
• InChI: InChI=1S/C27H30F2N6O4S/c1-27(2,3)39-26(36)31-20-7-11-34(12-8-20)25-21(17-13-18(28)15-19(29)14-17)16-30-35-22(25)5-6-24(35)40(37,38)23-9-10-33(4)32-23/h5-6,9-10,13-16,20H,7-8,11-12H2,1-4H3,(H,31,36)
• InChIKey: GESUTHNWLBJPBO-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 110.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(3,5-difluorophenyl)-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[1,2-b]pyridazin-4-yl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-(3,5-difluorophenyl)-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[1,2-b]pyridazin-4-yl]piperidin-4-yl]carbamate (CID 178053414) is tert-butyl N-[1-[3-(3,5-difluorophenyl)-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[1,2-b]pyridazin-4-yl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-(3,5-difluorophenyl)-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[1,2-b]pyridazin-4-yl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-(3,5-difluorophenyl)-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[1,2-b]pyridazin-4-yl]piperidin-4-yl]carbamate is Cn1ccc(S(=O)(=O)c2ccc3c(N4CCC(NC(=O)OC(C)(C)C)CC4)c(-c4cc(F)cc(F)c4)cnn23)n1.

What is the InChIKey of tert-butyl N-[1-[3-(3,5-difluorophenyl)-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[1,2-b]pyridazin-4-yl]piperidin-4-yl]carbamate?

The InChIKey is GESUTHNWLBJPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O4S/c1-27(2,3)39-26(36)31-20-7-11-34(12-8-20)25-21(17-13-18(28)15-19(29)14-17)16-30-35-22(25)5-6-24(35)40(37,38)23-9-10-33(4)32-23/h5-6,9-10,13-16,20H,7-8,11-12H2,1-4H3,(H,31,36).

What are the key properties of tert-butyl N-[1-[3-(3,5-difluorophenyl)-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[1,2-b]pyridazin-4-yl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[3-(3,5-difluorophenyl)-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[1,2-b]pyridazin-4-yl]piperidin-4-yl]carbamate has a molecular weight of 572.64 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-(3,5-difluorophenyl)-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[1,2-b]pyridazin-4-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 178053414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).