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

C21H18F3N5O2 — CID 169259363

IUPAC1-[(3S,4R)-3-hydroxy-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](O)[C@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3cccnc23)C1
InChIInChI=1S/C21H18F3N5O2/c1-2-17(31)29-10-15(16(30)11-29)26-20-19-14(4-3-9-25-19)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
InChIKeyLTIUIDUTSCREST-CVEARBPZSA-N
MW429.40 g/mol
LogP2.88
Rot. Bonds4

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

1-[(3S,4R)-3-hydroxy-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 169259363) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 1-[(3S,4R)-3-hydroxy-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-hydroxy-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID169259363
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name1-[(3S,4R)-3-hydroxy-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](O)[C@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3cccnc23)C1
InChIInChI=1S/C21H18F3N5O2/c1-2-17(31)29-10-15(16(30)11-29)26-20-19-14(4-3-9-25-19)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
InChIKeyLTIUIDUTSCREST-CVEARBPZSA-N
XLogP2.88
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-hydroxy-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-[(3S,4R)-3-hydroxy-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 169259363) is 1-[(3S,4R)-3-hydroxy-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-[(3S,4R)-3-hydroxy-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-[(3S,4R)-3-hydroxy-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](O)[C@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3cccnc23)C1.
What is the InChIKey of 1-[(3S,4R)-3-hydroxy-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is LTIUIDUTSCREST-CVEARBPZSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-2-17(31)29-10-15(16(30)11-29)26-20-19-14(4-3-9-25-19)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-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S,4R)-3-hydroxy-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 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-[[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 169259363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).