N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine

C24H13ClF6N6 — CID 6539423

About N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (PubChem CID 6539423) has the molecular formula C24H13ClF6N6 and a molecular weight of 534.85 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
• PubChem CID: 6539423
• Molecular Formula: C24H13ClF6N6
• Molecular Weight: 534.85 g/mol
• Exact Mass: 534.08
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
• SMILES: FC(F)(F)c1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)c1
• InChI: InChI=1S/C24H13ClF6N6/c25-17-7-6-15(12-16(17)24(29,30)31)34-22-32-10-8-18(35-22)20-19-5-2-9-33-37(19)36-21(20)13-3-1-4-14(11-13)23(26,27)28/h1-12H,(H,32,34,35)
• InChIKey: SKDKJZGYHPUDLM-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 68.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.85
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (CID 6539423) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is FC(F)(F)c1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)c1.

What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?

The InChIKey is SKDKJZGYHPUDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClF6N6/c25-17-7-6-15(12-16(17)24(29,30)31)34-22-32-10-8-18(35-22)20-19-5-2-9-33-37(19)36-21(20)13-3-1-4-14(11-13)23(26,27)28/h1-12H,(H,32,34,35).

What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine has a molecular weight of 534.85 g/mol, XLogP of 7.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 6539423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).