N-[2-[5-tert-butylsulfanyl-7-[1-(2-methylpyrimidin-5-yl)ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolo[2,3-c]pyridazin-6-yl]ethyl]-N-methylpyridin-2-amine

C32H35F3N8OS — CID 70850514

About N-[2-[5-tert-butylsulfanyl-7-[1-(2-methylpyrimidin-5-yl)ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolo[2,3-c]pyridazin-6-yl]ethyl]-N-methylpyridin-2-amine

N-[2-[5-tert-butylsulfanyl-7-[1-(2-methylpyrimidin-5-yl)ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolo[2,3-c]pyridazin-6-yl]ethyl]-N-methylpyridin-2-amine (PubChem CID 70850514) has the molecular formula C32H35F3N8OS and a molecular weight of 636.75 g/mol. Its IUPAC name is N-[2-[5-tert-butylsulfanyl-7-[1-(2-methylpyrimidin-5-yl)ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolo[2,3-c]pyridazin-6-yl]ethyl]-N-methylpyridin-2-amine.

Molecular Properties

• Compound Name: N-[2-[5-tert-butylsulfanyl-7-[1-(2-methylpyrimidin-5-yl)ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolo[2,3-c]pyridazin-6-yl]ethyl]-N-methylpyridin-2-amine
• PubChem CID: 70850514
• Molecular Formula: C32H35F3N8OS
• Molecular Weight: 636.75 g/mol
• Exact Mass: 636.26
• IUPAC Name: N-[2-[5-tert-butylsulfanyl-7-[1-(2-methylpyrimidin-5-yl)ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolo[2,3-c]pyridazin-6-yl]ethyl]-N-methylpyridin-2-amine
• SMILES: Cc1ncc(C(C)n2c(CCN(C)c3ccccn3)c(SC(C)(C)C)c3cc(OCc4cccc(C(F)(F)F)n4)nnc32)cn1
• InChI: InChI=1S/C32H35F3N8OS/c1-20(22-17-37-21(2)38-18-22)43-25(13-15-42(6)27-12-7-8-14-36-27)29(45-31(3,4)5)24-16-28(40-41-30(24)43)44-19-23-10-9-11-26(39-23)32(33,34)35/h7-12,14,16-18,20H,13,15,19H2,1-6H3
• InChIKey: UUOSSSXLJGMOIL-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 94.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.75
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-tert-butylsulfanyl-7-[1-(2-methylpyrimidin-5-yl)ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolo[2,3-c]pyridazin-6-yl]ethyl]-N-methylpyridin-2-amine?

The IUPAC name of N-[2-[5-tert-butylsulfanyl-7-[1-(2-methylpyrimidin-5-yl)ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolo[2,3-c]pyridazin-6-yl]ethyl]-N-methylpyridin-2-amine (CID 70850514) is N-[2-[5-tert-butylsulfanyl-7-[1-(2-methylpyrimidin-5-yl)ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolo[2,3-c]pyridazin-6-yl]ethyl]-N-methylpyridin-2-amine.

What is the SMILES notation for N-[2-[5-tert-butylsulfanyl-7-[1-(2-methylpyrimidin-5-yl)ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolo[2,3-c]pyridazin-6-yl]ethyl]-N-methylpyridin-2-amine?

The canonical SMILES for N-[2-[5-tert-butylsulfanyl-7-[1-(2-methylpyrimidin-5-yl)ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolo[2,3-c]pyridazin-6-yl]ethyl]-N-methylpyridin-2-amine is Cc1ncc(C(C)n2c(CCN(C)c3ccccn3)c(SC(C)(C)C)c3cc(OCc4cccc(C(F)(F)F)n4)nnc32)cn1.

What is the InChIKey of N-[2-[5-tert-butylsulfanyl-7-[1-(2-methylpyrimidin-5-yl)ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolo[2,3-c]pyridazin-6-yl]ethyl]-N-methylpyridin-2-amine?

The InChIKey is UUOSSSXLJGMOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N8OS/c1-20(22-17-37-21(2)38-18-22)43-25(13-15-42(6)27-12-7-8-14-36-27)29(45-31(3,4)5)24-16-28(40-41-30(24)43)44-19-23-10-9-11-26(39-23)32(33,34)35/h7-12,14,16-18,20H,13,15,19H2,1-6H3.

What are the key properties of N-[2-[5-tert-butylsulfanyl-7-[1-(2-methylpyrimidin-5-yl)ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolo[2,3-c]pyridazin-6-yl]ethyl]-N-methylpyridin-2-amine?

N-[2-[5-tert-butylsulfanyl-7-[1-(2-methylpyrimidin-5-yl)ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolo[2,3-c]pyridazin-6-yl]ethyl]-N-methylpyridin-2-amine has a molecular weight of 636.75 g/mol, XLogP of 7.10, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-tert-butylsulfanyl-7-[1-(2-methylpyrimidin-5-yl)ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolo[2,3-c]pyridazin-6-yl]ethyl]-N-methylpyridin-2-amine is sourced from PubChem (CID 70850514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).