3-tert-butyl-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C19H21ClF3N7 — CID 133493533

About 3-tert-butyl-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-tert-butyl-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133493533) has the molecular formula C19H21ClF3N7 and a molecular weight of 439.87 g/mol. Its IUPAC name is 3-tert-butyl-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
• PubChem CID: 133493533
• Molecular Formula: C19H21ClF3N7
• Molecular Weight: 439.87 g/mol
• Exact Mass: 439.15
• IUPAC Name: 3-tert-butyl-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
• SMILES: CC(C)(C)c1nnc2ccc(NC3CCN(c4ncc(C(F)(F)F)cc4Cl)C3)nn12
• InChI: InChI=1S/C19H21ClF3N7/c1-18(2,3)17-27-26-15-5-4-14(28-30(15)17)25-12-6-7-29(10-12)16-13(20)8-11(9-24-16)19(21,22)23/h4-5,8-9,12H,6-7,10H2,1-3H3,(H,25,28)
• InChIKey: FMWLSKHNFHKXGZ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 71.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.87
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

The IUPAC name of 3-tert-butyl-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133493533) is 3-tert-butyl-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

What is the SMILES notation for 3-tert-butyl-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

The canonical SMILES for 3-tert-butyl-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC(C)(C)c1nnc2ccc(NC3CCN(c4ncc(C(F)(F)F)cc4Cl)C3)nn12.

What is the InChIKey of 3-tert-butyl-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

The InChIKey is FMWLSKHNFHKXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N7/c1-18(2,3)17-27-26-15-5-4-14(28-30(15)17)25-12-6-7-29(10-12)16-13(20)8-11(9-24-16)19(21,22)23/h4-5,8-9,12H,6-7,10H2,1-3H3,(H,25,28).

What are the key properties of 3-tert-butyl-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

3-tert-butyl-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 439.87 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133493533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).