1-[(3R,4S)-3-(hydroxymethyl)-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C22H20F3N5O2 — CID 169259260

About 1-[(3R,4S)-3-(hydroxymethyl)-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R,4S)-3-(hydroxymethyl)-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 169259260) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(hydroxymethyl)-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R,4S)-3-(hydroxymethyl)-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 169259260
• Molecular Formula: C22H20F3N5O2
• Molecular Weight: 443.43 g/mol
• Exact Mass: 443.16
• IUPAC Name: 1-[(3R,4S)-3-(hydroxymethyl)-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@@H](CO)[C@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3cccnc23)C1
• InChI: InChI=1S/C22H20F3N5O2/c1-2-18(32)30-10-14(12-31)17(11-30)27-21-20-16(4-3-9-26-20)19(28-29-21)13-5-7-15(8-6-13)22(23,24)25/h2-9,14,17,31H,1,10-12H2,(H,27,29)/t14-,17+/m0/s1
• InChIKey: XZMZWPCXZUCNKB-WMLDXEAASA-N
• XLogP: 3.13
• TPSA: 91.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.43
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(hydroxymethyl)-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R,4S)-3-(hydroxymethyl)-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 169259260) is 1-[(3R,4S)-3-(hydroxymethyl)-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R,4S)-3-(hydroxymethyl)-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R,4S)-3-(hydroxymethyl)-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](CO)[C@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3cccnc23)C1.

What is the InChIKey of 1-[(3R,4S)-3-(hydroxymethyl)-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is XZMZWPCXZUCNKB-WMLDXEAASA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-2-18(32)30-10-14(12-31)17(11-30)27-21-20-16(4-3-9-26-20)19(28-29-21)13-5-7-15(8-6-13)22(23,24)25/h2-9,14,17,31H,1,10-12H2,(H,27,29)/t14-,17+/m0/s1.

What are the key properties of 1-[(3R,4S)-3-(hydroxymethyl)-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3R,4S)-3-(hydroxymethyl)-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 443.43 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-3-(hydroxymethyl)-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169259260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).