(3R)-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide

C37H35F3N8O3 — CID 58946457

IUPAC(3R)-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESCOC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C(F)(F)F)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C37H35F3N8O3/c1-51-23-36(35(50)44-28-7-8-30-29(20-28)33(46-45-30)27-9-15-41-31(19-27)37(38,39)40)12-18-47(22-36)21-32(49)48-16-10-25(11-17-48)24-3-5-26(6-4-24)34-42-13-2-14-43-34/h2-10,13-15,19-20H,11-12,16-18,21-23H2,1H3,(H,44,50)(H,45,46)/t36-/m1/s1
InChIKeyLUYNUXMXRMDOMC-PSXMRANNSA-N
MW696.73 g/mol
LogP5.69
Rot. Bonds9

About (3R)-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide

(3R)-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 58946457) has the molecular formula C37H35F3N8O3 and a molecular weight of 696.73 g/mol. Its IUPAC name is (3R)-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide
PubChem CID58946457
Molecular FormulaC37H35F3N8O3
Molecular Weight696.73 g/mol
Exact Mass696.28
IUPAC Name(3R)-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESCOC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C(F)(F)F)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C37H35F3N8O3/c1-51-23-36(35(50)44-28-7-8-30-29(20-28)33(46-45-30)27-9-15-41-31(19-27)37(38,39)40)12-18-47(22-36)21-32(49)48-16-10-25(11-17-48)24-3-5-26(6-4-24)34-42-13-2-14-43-34/h2-10,13-15,19-20H,11-12,16-18,21-23H2,1H3,(H,44,50)(H,45,46)/t36-/m1/s1
InChIKeyLUYNUXMXRMDOMC-PSXMRANNSA-N
XLogP5.69
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.73
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide 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 (3R)-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide (CID 58946457) is (3R)-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide is COC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C(F)(F)F)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1.
What is the InChIKey of (3R)-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The InChIKey is LUYNUXMXRMDOMC-PSXMRANNSA-N. The full InChI is InChI=1S/C37H35F3N8O3/c1-51-23-36(35(50)44-28-7-8-30-29(20-28)33(46-45-30)27-9-15-41-31(19-27)37(38,39)40)12-18-47(22-36)21-32(49)48-16-10-25(11-17-48)24-3-5-26(6-4-24)34-42-13-2-14-43-34/h2-10,13-15,19-20H,11-12,16-18,21-23H2,1H3,(H,44,50)(H,45,46)/t36-/m1/s1.
What are the key properties of (3R)-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
(3R)-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 696.73 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 58946457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).