1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

C21H19F3N6O2 — CID 166100651

IUPAC1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](n2cc(-c3cccnc3)nn2)[C@H](OCc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C21H19F3N6O2/c1-2-20(31)29-11-18(30-10-17(27-28-30)14-4-3-7-25-8-14)19(12-29)32-13-16-6-5-15(9-26-16)21(22,23)24/h2-10,18-19H,1,11-13H2/t18-,19-/m1/s1
InChIKeyCHJTTZMJOCXPGN-RTBURBONSA-N
MW444.42 g/mol
LogP2.91
Rot. Bonds6

About 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166100651) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166100651
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](n2cc(-c3cccnc3)nn2)[C@H](OCc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C21H19F3N6O2/c1-2-20(31)29-11-18(30-10-17(27-28-30)14-4-3-7-25-8-14)19(12-29)32-13-16-6-5-15(9-26-16)21(22,23)24/h2-10,18-19H,1,11-13H2/t18-,19-/m1/s1
InChIKeyCHJTTZMJOCXPGN-RTBURBONSA-N
XLogP2.91
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 166100651) is 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](n2cc(-c3cccnc3)nn2)[C@H](OCc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is CHJTTZMJOCXPGN-RTBURBONSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-2-20(31)29-11-18(30-10-17(27-28-30)14-4-3-7-25-8-14)19(12-29)32-13-16-6-5-15(9-26-16)21(22,23)24/h2-10,18-19H,1,11-13H2/t18-,19-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 444.42 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166100651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).