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

C₂₁H₁₈F₃N₅O₂ — CID 169259438

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

1-[(3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 169259438) has the molecular formula C₂₁H₁₈F₃N₅O₂ and a molecular weight of 429.40 g/mol. Its IUPAC name is 1-[(3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 169259438
• Molecular Formula: C₂₁H₁₈F₃N₅O₂
• Molecular Weight: 429.40 g/mol
• Exact Mass: 429.14
• IUPAC Name: 1-[(3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](O)[C@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3ncccc23)C1
• InChI: InChI=1S/C21H18F3N5O2/c1-2-17(31)29-10-15(16(30)11-29)26-20-14-4-3-9-25-19(14)18(27-28-20)12-5-7-13(8-6-12)21(22,23)24/h2-9,15-16,30H,1,10-11H2,(H,26,28)/t15-,16+/m1/s1
• InChIKey: MMDZOEJGMGIQMP-CVEARBPZSA-N
• XLogP: 2.88
• TPSA: 91.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.40
LogP ≤ 5	2.88
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-[(3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 169259438) is 1-[(3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](O)[C@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3ncccc23)C1.

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

The InChIKey is MMDZOEJGMGIQMP-CVEARBPZSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-2-17(31)29-10-15(16(30)11-29)26-20-14-4-3-9-25-19(14)18(27-28-20)12-5-7-13(8-6-12)21(22,23)24/h2-9,15-16,30H,1,10-11H2,(H,26,28)/t15-,16+/m1/s1.

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

1-[(3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 429.40 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169259438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169259438 — identifiers, structure, computed properties (public domain)

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