1-[(3S,4R)-3-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C22H19F3N4O2 — CID 169259307

IUPAC1-[(3S,4R)-3-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-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)c3ccccc23)C1
InChIInChI=1S/C22H19F3N4O2/c1-2-19(31)29-11-17(18(30)12-29)26-21-16-6-4-3-5-15(16)20(27-28-21)13-7-9-14(10-8-13)22(23,24)25/h2-10,17-18,30H,1,11-12H2,(H,26,28)/t17-,18+/m1/s1
InChIKeyKCTNHEDMDCMEPD-MSOLQXFVSA-N
MW428.41 g/mol
LogP3.49
Rot. Bonds4

About 1-[(3S,4R)-3-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S,4R)-3-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 169259307) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is 1-[(3S,4R)-3-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID169259307
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC Name1-[(3S,4R)-3-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-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)c3ccccc23)C1
InChIInChI=1S/C22H19F3N4O2/c1-2-19(31)29-11-17(18(30)12-29)26-21-16-6-4-3-5-15(16)20(27-28-21)13-7-9-14(10-8-13)22(23,24)25/h2-10,17-18,30H,1,11-12H2,(H,26,28)/t17-,18+/m1/s1
InChIKeyKCTNHEDMDCMEPD-MSOLQXFVSA-N
XLogP3.49
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylic acid
CID 170311437
(3S,4R)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-3-ol
CID 169259386
(3R,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-3-carboxamide
CID 169259305
tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidine-1-carboxylate
CID 169259238
tert-butyl 1,1-dioxo-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]-1,2-thiazolidine-2-carboxylate
CID 169259566
N-(1-cyclobutylpiperidin-3-yl)-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
CID 175504874
N-(1-prop-2-enoylazetidin-3-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 172888721
tert-butyl (3R,4R)-3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidine-1-carboxylate
CID 169259222
3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]oxolan-3-ol
CID 169259706
1-[(3S)-3-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 169259441
2-(1-prop-2-enoylazetidin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 166420285
2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 167292905

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S,4R)-3-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 169259307) is 1-[(3S,4R)-3-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S,4R)-3-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-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)c3ccccc23)C1.
What is the InChIKey of 1-[(3S,4R)-3-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is KCTNHEDMDCMEPD-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c1-2-19(31)29-11-17(18(30)12-29)26-21-16-6-4-3-5-15(16)20(27-28-21)13-7-9-14(10-8-13)22(23,24)25/h2-10,17-18,30H,1,11-12H2,(H,26,28)/t17-,18+/m1/s1.
What are the key properties of 1-[(3S,4R)-3-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S,4R)-3-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 428.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169259307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).