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

C20H17F3N6O — CID 169259441

IUPAC1-[(3S)-3-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Nc2nnc(-c3ccc(C(F)(F)F)cn3)c3cccnc23)C1
InChIInChI=1S/C20H17F3N6O/c1-2-16(30)29-9-7-13(11-29)26-19-18-14(4-3-8-24-18)17(27-28-19)15-6-5-12(10-25-15)20(21,22)23/h2-6,8,10,13H,1,7,9,11H2,(H,26,28)/t13-/m0/s1
InChIKeyXRSATSHPEORBHO-ZDUSSCGKSA-N
MW414.39 g/mol
LogP3.30
Rot. Bonds4

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

1-[(3S)-3-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 169259441) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is 1-[(3S)-3-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID169259441
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name1-[(3S)-3-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Nc2nnc(-c3ccc(C(F)(F)F)cn3)c3cccnc23)C1
InChIInChI=1S/C20H17F3N6O/c1-2-16(30)29-9-7-13(11-29)26-19-18-14(4-3-8-24-18)17(27-28-19)15-6-5-12(10-25-15)20(21,22)23/h2-6,8,10,13H,1,7,9,11H2,(H,26,28)/t13-/m0/s1
InChIKeyXRSATSHPEORBHO-ZDUSSCGKSA-N
XLogP3.30
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]pyrazino[2,3-d]pyridazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 171422984
(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid
CID 170311448
2-[3-[[5-[3-hydroxy-5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide
CID 170259319
N-[(3R)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-amine
CID 170553902
1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100977
1-[(3S,4R)-3-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 169259307
(3S,4R)-3-fluoro-4-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid
CID 170311436
tert-butyl (3R,4R)-3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidine-1-carboxylate
CID 169259222
1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one
CID 155353379
tributyl-[5-(trifluoromethyl)-2-pyridinyl]stannane;(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylic acid
CID 174143730
tert-butyl (3S)-3-[[8-fluoro-4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylate
CID 169259258
N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-amine
CID 169259248

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 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) is 1-[(3S)-3-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Nc2nnc(-c3ccc(C(F)(F)F)cn3)c3cccnc23)C1.
What is the InChIKey of 1-[(3S)-3-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is XRSATSHPEORBHO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17F3N6O/c1-2-16(30)29-9-7-13(11-29)26-19-18-14(4-3-8-24-18)17(27-28-19)15-6-5-12(10-25-15)20(21,22)23/h2-6,8,10,13H,1,7,9,11H2,(H,26,28)/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 414.39 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169259441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).